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Chemical ID: 7328447

Cc1ccc(c(c1)C(=O)CSc2nnc(n2c3ccccn3)CN4CCCCCC4=O)C

Chemical ID:

7328447

Name [?]:

1-[[5-[2-(2,5-dimethylphenyl)-2-oxo-ethyl]sulfanyl-4-(2-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one

SMILES [?]:

Cc1ccc(c(c1)C(=O)CSc2nnc(n2c3ccccn3)CN4CCCCCC4=O)C

InChi [?]:

InChI=1/C24H27N5O2S/c1-17-10-11-18(2)19(14-17)20(30)16-32-24-27-26-22(29(24)21-8-5-6-12-25-21)15-28-13-7-3-4-9-23(28)31/h5-6,8,10-12,14H,3-4,7,9,13,15-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,27,28,19,20,26,18,29,3,4,21,25,7,23,10,2,5,6,8,17,15,30,12,22,14,13,24,16,9,31,11/rA:32nCCCCCCCCOCSCNNCNCCCCCNCNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s15;s23;s24;s25;s26;s27;s28;s24s29;d30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₅O₂S
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2509
Area:	655.78
Solvation:	-4.14364
Coulombic:	-41.0818

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.57
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.32
LogP (Chemaxon):	3.11

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