N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide

C36H42N2O3S — CID 163610988

IUPACN-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(OC)cc2)cc1CN(C(=O)c1sc2ccccc2c1C)C1CC12CCC(N(C)C)CC2
InChIInChI=1S/C36H42N2O3S/c1-6-41-31-16-13-26(25-11-14-29(40-5)15-12-25)21-27(31)23-38(33-22-36(33)19-17-28(18-20-36)37(3)4)35(39)34-24(2)30-9-7-8-10-32(30)42-34/h7-16,21,28,33H,6,17-20,22-23H2,1-5H3
InChIKeyHFWWLLPOZRRLHC-UHFFFAOYSA-N
MW582.81 g/mol
LogP8.19
Rot. Bonds9

About N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide

N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 163610988) has the molecular formula C36H42N2O3S and a molecular weight of 582.81 g/mol. Its IUPAC name is N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID163610988
Molecular FormulaC36H42N2O3S
Molecular Weight582.81 g/mol
Exact Mass582.29
IUPAC NameN-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCOc1ccc(-c2ccc(OC)cc2)cc1CN(C(=O)c1sc2ccccc2c1C)C1CC12CCC(N(C)C)CC2
InChIInChI=1S/C36H42N2O3S/c1-6-41-31-16-13-26(25-11-14-29(40-5)15-12-25)21-27(31)23-38(33-22-36(33)19-17-28(18-20-36)37(3)4)35(39)34-24(2)30-9-7-8-10-32(30)42-34/h7-16,21,28,33H,6,17-20,22-23H2,1-5H3
InChIKeyHFWWLLPOZRRLHC-UHFFFAOYSA-N
XLogP8.19
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 143669819
N-[[5-(4-acetylphenyl)-2-ethoxyphenyl]methyl]-3-iodo-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71088800
3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683563
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683603
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 71097176
N-[[5-(6-amino-2-methyl-3-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 71072214
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493
N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane
CID 143520196
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
3-chloro-N-(4-ethylcyclohexyl)-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88949667
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576

Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 163610988) is N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is CCOc1ccc(-c2ccc(OC)cc2)cc1CN(C(=O)c1sc2ccccc2c1C)C1CC12CCC(N(C)C)CC2.
What is the InChIKey of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is HFWWLLPOZRRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O3S/c1-6-41-31-16-13-26(25-11-14-29(40-5)15-12-25)21-27(31)23-38(33-22-36(33)19-17-28(18-20-36)37(3)4)35(39)34-24(2)30-9-7-8-10-32(30)42-34/h7-16,21,28,33H,6,17-20,22-23H2,1-5H3.
What are the key properties of N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 582.81 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)spiro[2.5]octan-2-yl]-N-[[2-ethoxy-5-(4-methoxyphenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 163610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).