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Chemical ID: 6025516
Chemical ID:
6025516
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(3-ethoxypropyl)adamantane-1-carboxamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C31H42N2O3S/c1-3-36-12-7-11-32(30(35)31-17-25-14-26(18-31)16-27(15-25)19-31)22-29(34)33(20-24-8-5-4-6-9-24)21-28-23(2)10-13-37-28/h4-6,8-10,13,25-27H,3,7,11-12,14-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,16,15,17,5,14,18,22,6,4,23,31,34,36,33,29,37,12,19,8,21,13,32,30,35,20,9,26,28,7,11,10,27,3,24/E:(5,6)(8,9)(14,15,16)(17,18,19)(25,26,27)/rA:37nCCOCCCNCCONCCCCCCCCCCCCSCCOCCCCCCCCCC/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;s29;s30;s31;s28s32;s32;s34;s30s35;s28s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1958 |
Area: | 728.889 |
Solvation: | -5.02642 |
Coulombic: | -43.4724 |
Bond Count [?]
All: | 41 |
Single: | 34 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 522.743 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.34 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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