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Chemical ID: 6024660
Chemical ID:
6024660
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-methoxyethyl)-4-tert-butyl-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCOC)C(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C29H35FN2O3S/c1-21-14-17-36-26(21)19-32(18-22-6-12-25(30)13-7-22)27(33)20-31(15-16-35-5)28(34)23-8-10-24(11-9-23)29(2,3)4/h6-14,17H,15-16,18-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,35,36,24,11,15,28,32,29,31,12,14,3,21,22,4,9,7,19,2,10,27,30,13,6,17,25,33,16,20,8,18,26,23,5/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCSCCNCCCCCCCFCOCNCCOCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s20;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35FN2O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6483 |
Area: | 688.268 |
Solvation: | -6.55844 |
Coulombic: | -47.2582 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.664 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.3 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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