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Chemical ID: 6004515

CCCCc1ccc(cc1)C(=O)NC(C)C(=O)Nc2nnc(s2)c3ccc(cc3)OC

Chemical ID:

6004515

Name [?]:

4-butyl-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]benzamide

SMILES [?]:

CCCCc1ccc(cc1)C(=O)NC(C)C(=O)Nc2nnc(s2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C23H26N4O3S/c1-4-5-6-16-7-9-17(10-8-16)21(29)24-15(2)20(28)25-23-27-26-22(31-23)18-11-13-19(30-3)14-12-18/h7-15H,4-6H2,1-3H3,(H,24,29)(H,25,27,28)

InChi Info:

AuxInfo=1/1/N:1,15,31,2,3,4,6,10,7,9,25,29,26,28,14,5,8,24,27,16,11,22,19,13,18,21,20,17,12,30,23/E:(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCCCCONCCCONCNNCSCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s14;d16;s16;s18;d19;s20;d21;s19s22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1822
Area:	717.16
Solvation:	-4.74685
Coulombic:	-56.6863

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	438.544
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.83
LogP (Chemaxon):	4.18

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