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Chemical ID: 6025492
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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