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Chemical ID: 6247011

CC1Cc2c(c(=O)n(c(n2)SCC(=O)NCc3ccc(cc3)F)CCc4ccccc4)S1

Chemical ID:

6247011

Name [?]:

N-[(4-fluorophenyl)methyl]-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]acetamide

SMILES [?]:

CC1Cc2c(c(=O)n(c(n2)SCC(=O)NCc3ccc(cc3)F)CCc4ccccc4)S1

InChi [?]:

InChI=1/C24H24FN3O2S2/c1-16-13-20-22(32-16)23(30)28(12-11-17-5-3-2-4-6-17)24(27-20)31-15-21(29)26-14-18-7-9-19(25)10-8-18/h2-10,16H,11-15H2,1H3,(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,18,22,19,21,25,24,3,16,12,2,26,17,20,4,13,5,6,9,23,15,10,8,14,7,11,32/E:(3,4)(5,6)(7,8)(9,10)/rA:32cCCCCCCONCNSCCONCCCCCCCFCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s8;s24;s25;s26;d27;s28;d29;d26s30;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄FN₃O₂S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.376
Area:	709.297
Solvation:	-4.35639
Coulombic:	-50.0554

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	469.597
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.63
LogP (Chemaxon):	4.51

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