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Chemical ID: 6024473

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCCC3)C(=O)C4CCCC4

Chemical ID:

6024473

Name [?]:

N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclopentanecarboxamide

SMILES [?]:

Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCCC3)C(=O)C4CCCC4

InChi [?]:

InChI=1/C27H36FN3O2S/c1-21-12-17-34-25(21)19-31(18-22-8-10-24(28)11-9-22)26(32)20-30(16-15-29-13-4-5-14-29)27(33)23-6-2-3-7-23/h8-12,17,23H,2-7,13-16,18-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,32,33,25,26,31,34,11,15,12,14,3,24,27,22,21,4,9,7,19,2,10,30,13,6,17,28,16,23,20,8,18,29,5/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/rA:34nCCCCSCCNCCCCCCCFCOCNCCNCCCCCOCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;s25;s23s26;s20;d28;s28;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₆FN₃O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6061
Area:	699.288
Solvation:	-4.87614
Coulombic:	-42.7415

Bond Count [?]

All:	37
Single:	30
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	485.658
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.66
LogP (Chemaxon):	3.99

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