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Chemical ID: 5581507

Cc1cc(c(c(c1)C)NC(=O)CCCSc2[nH]c(=O)c3c(csc3n2)c4ccccc4)C

Chemical ID:

5581507

Name [?]:

4-[(2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-4-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)-butanamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CCCSc2[nH]c(=O)c3c(csc3n2)c4ccccc4)C

InChi [?]:

InChI=1/C25H25N3O2S2/c1-15-12-16(2)22(17(3)13-15)26-20(29)10-7-11-31-25-27-23(30)21-19(14-32-24(21)28-25)18-8-5-4-6-9-18/h4-6,8-9,12-14H,7,10-11H2,1-3H3,(H,26,29)(H,27,28,30)

InChi Info:

AuxInfo=1/1/N:1,8,32,29,28,30,13,27,31,12,14,7,3,22,2,6,4,26,21,10,20,5,18,24,16,9,17,25,11,19,15,23/E:(2,3)(5,6)(8,9)(12,13)(16,17)/rA:32nCCCCCCCCNCOCCCSCNCOCCCSCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;s15;s16;s17;d18;s18;s20;d21;s22;d20s23;d16s24;s21;s26;d27;s28;d29;d26s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1233
Area:	703.761
Solvation:	-3.47073
Coulombic:	-48.8839

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	463.617
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.73
LogP (Chemaxon):	5.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value