Chemical ID: 6025492

CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)c3ccccc3F
Chemical ID:
6025492
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-ethoxypropyl)-2-fluoro-benzamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C27H31FN2O3S/c1-3-33-16-9-15-29(27(32)23-12-7-8-13-24(23)28)20-26(31)30(18-22-10-5-4-6-11-22)19-25-21(2)14-17-34-25/h4-8,10-14,17H,3,9,15-16,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,16,15,17,30,31,5,14,18,29,32,22,6,4,23,12,19,8,21,13,28,33,20,9,26,34,7,11,10,27,3,24/E:(5,6)(10,11)/rA:34nCCOCCCNCCONCCCCCCCCCCCCSCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s21;s7;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H31FN2O3S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:10.9349
Area:701.215
Solvation:-6.59548
Coulombic:-47.1032
Bond Count [?]
All:36
Single:26
Double:10
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:482.611
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.26
LogP (Chemaxon):4.17

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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