3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

C21H23ClN2O2S — CID 26834359

IUPAC3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCN([C@H](CNC(=O)c2sc3ccccc3c2Cl)c2ccco2)CC1
InChIInChI=1S/C21H23ClN2O2S/c1-14-8-10-24(11-9-14)16(17-6-4-12-26-17)13-23-21(25)20-19(22)15-5-2-3-7-18(15)27-20/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyOTEVTTPPOYRCHG-MRXNPFEDSA-N
MW402.95 g/mol
LogP5.35
Rot. Bonds5

About 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 26834359) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID26834359
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC1CCN([C@H](CNC(=O)c2sc3ccccc3c2Cl)c2ccco2)CC1
InChIInChI=1S/C21H23ClN2O2S/c1-14-8-10-24(11-9-14)16(17-6-4-12-26-17)13-23-21(25)20-19(22)15-5-2-3-7-18(15)27-20/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyOTEVTTPPOYRCHG-MRXNPFEDSA-N
XLogP5.35
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1-benzothiophene-2-carboxamide
CID 35577406
3-chloro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-benzothiophene-2-carboxamide
CID 24652549
N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 26834379
4-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 40972340
N-[2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 91959829
N-[2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-4-phenoxybutanamide
CID 112503523
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 26004114
5-fluoro-N-[2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-2-methyl-1H-indole-3-carboxamide
CID 110621734
5-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 4808914
2-(dimethylamino)-N-[2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-4-pyridin-2-ylpyrimidine-5-carboxamide
CID 91952657
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 94180275
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 26834359) is 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is CC1CCN([C@H](CNC(=O)c2sc3ccccc3c2Cl)c2ccco2)CC1.
What is the InChIKey of 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OTEVTTPPOYRCHG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-14-8-10-24(11-9-14)16(17-6-4-12-26-17)13-23-21(25)20-19(22)15-5-2-3-7-18(15)27-20/h2-7,12,14,16H,8-11,13H2,1H3,(H,23,25)/t16-/m1/s1.
What are the key properties of 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperidin-1-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 26834359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).