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Chemical ID: 5887485

COc1ccc(cc1OC)CCNC(=O)CCCCSc2nnc(n2c3ccccc3)Cc4ccccc4

Chemical ID:

5887485

Name [?]:

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide

SMILES [?]:

COc1ccc(cc1OC)CCNC(=O)CCCCSc2nnc(n2c3ccccc3)Cc4ccccc4

InChi [?]:

InChI=1/C30H34N4O3S/c1-36-26-17-16-24(21-27(26)37-2)18-19-31-29(35)15-9-10-20-38-30-33-32-28(22-23-11-5-3-6-12-23)34(30)25-13-7-4-8-14-25/h3-8,11-14,16-17,21H,9-10,15,18-20,22H2,1-2H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,10,36,29,35,37,28,30,17,18,34,38,27,31,16,5,4,11,12,19,7,32,33,6,26,3,8,24,14,21,13,23,22,25,15,2,9,20/E:(5,6)(7,8)(11,12)(13,14)/rA:38nCOCCCCCCOCCCNCOCCCCSCNNCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;s21s24;s25;s26;d27;s28;d29;d26s30;s24;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₄N₄O₃S
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1199
Area:	843.652
Solvation:	-6.97136
Coulombic:	-49.1912

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	530.682
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.85
LogP (Chemaxon):	4.95

Name Annotations

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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