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Chemical ID: 6025098
Chemical ID:
6025098
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-adamantane-1-carboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C30H40N2O2S/c1-21(2)17-32(29(34)30-14-24-11-25(15-30)13-26(12-24)16-30)20-28(33)31(18-23-7-5-4-6-8-23)19-27-22(3)9-10-35-27/h4-10,21,24-26H,11-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:22,23,1,13,12,14,11,15,3,4,29,32,34,31,27,35,20,9,7,18,21,2,10,30,28,33,6,16,24,26,8,19,17,25,5/E:(1,2)(5,6)(7,8)(11,12,13)(14,15,16)(24,25,26)/rA:35nCCCCSCCNCCCCCCCCOCNCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s21;s19;d24;s24;s26;s27;s28;s29;s26s30;s30;s32;s28s33;s26s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8491 |
Area: | 687.457 |
Solvation: | -3.33735 |
Coulombic: | -36.9784 |
Bond Count [?]
All: | 39 |
Single: | 32 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 492.717 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.83 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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