Chemical ID: 6025516

CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)C34CC5CC(C3)CC(C5)C4
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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