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Chemical ID: 5992716

CC(C)CC(=O)NC(Cc1ccccc1)C(=O)Nc2nnc(s2)c3ccc(cc3)N(C)C

Chemical ID:

5992716

Name [?]:

N-[1-[[5-(4-dimethylaminophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-phenyl-ethyl]-3-methyl-butanamide

SMILES [?]:

CC(C)CC(=O)NC(Cc1ccccc1)C(=O)Nc2nnc(s2)c3ccc(cc3)N(C)C

InChi [?]:

InChI=1/C24H29N5O2S/c1-16(2)14-21(30)25-20(15-17-8-6-5-7-9-17)22(31)26-24-28-27-23(32-24)18-10-12-19(13-11-18)29(3)4/h5-13,16,20H,14-15H2,1-4H3,(H,25,30)(H,26,28,31)

InChi Info:

AuxInfo=1/1/N:1,3,31,32,13,12,14,11,15,25,29,26,28,4,9,2,10,24,27,8,5,16,22,19,7,18,21,20,30,6,17,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:32cCCCCCONCCCCCCCCCONCNNCSCCCCCCNCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₉N₅O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.4086
Area:	707.634
Solvation:	-5.28223
Coulombic:	-52.5861

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.586
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.14
LogP (Chemaxon):	4.35

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value