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Chemical ID: 5926738

CCC(C)N(CCC(=O)Nc1nnc(s1)c2cccc(c2)OC)C(=O)Cc3ccc(cc3)OC

Chemical ID:

5926738

Name [?]:

3-[[2-(4-methoxyphenyl)acetyl]-sec-butyl-amino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-propanamide

SMILES [?]:

CCC(C)N(CCC(=O)Nc1nnc(s1)c2cccc(c2)OC)C(=O)Cc3ccc(cc3)OC

InChi [?]:

InChI=1/C25H30N4O4S/c1-5-17(2)29(23(31)15-18-9-11-20(32-3)12-10-18)14-13-22(30)26-25-28-27-24(34-25)19-7-6-8-21(16-19)33-4/h6-12,16-17H,5,13-15H2,1-4H3,(H,26,28,30)

InChi Info:

AuxInfo=1/1/N:1,4,34,23,2,18,17,19,28,32,29,31,7,6,26,21,3,27,16,30,20,8,24,14,11,10,13,12,5,9,25,33,22,15/E:(9,10)(11,12)/rA:34cCCCCNCCCONCNNCSCCCCCCOCCOCCCCCCCOC/rB:s1;s2;s3;s3;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s5;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5509
Area:	756.549
Solvation:	-7.36282
Coulombic:	-54.6541

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	482.596
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.53
LogP (Chemaxon):	3.5

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

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Chemical Mix	Source	External ID	Descriptor	Value