N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C22H27ClN2OS — CID 18833740

IUPACN-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCCCC1)CCCC2
InChIInChI=1S/C22H27ClN2OS/c1-15(26)24-22-20(18-10-3-4-11-19(18)27-22)21(25-12-5-2-6-13-25)16-8-7-9-17(23)14-16/h7-9,14,21H,2-6,10-13H2,1H3,(H,24,26)
InChIKeySGIULBBPFHCDDR-UHFFFAOYSA-N
MW402.99 g/mol
LogP5.81
Rot. Bonds4

About N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 18833740) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID18833740
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC NameN-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCCCC1)CCCC2
InChIInChI=1S/C22H27ClN2OS/c1-15(26)24-22-20(18-10-3-4-11-19(18)27-22)21(25-12-5-2-6-13-25)16-8-7-9-17(23)14-16/h7-9,14,21H,2-6,10-13H2,1H3,(H,24,26)
InChIKeySGIULBBPFHCDDR-UHFFFAOYSA-N
XLogP5.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-fluorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833732
N-[3-[(3-fluorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833731
N-[3-[(2-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833765
N-[3-[(R)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1281709
N-[3-[(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 5019822
N-[3-[(R)-piperidin-1-yl(pyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 1187909
ethyl 1-[(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 18833676
N-[3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 3303776
N-[3-[(4-phenylpiperazin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 18833775
N-[3-[(S)-(3,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479105
N-[3-[(R)-(3-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479773
N-[3-[(R)-(3-chlorophenyl)-piperidin-1-ylmethyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 93478843

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 18833740) is N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCCCC1)CCCC2.
What is the InChIKey of N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is SGIULBBPFHCDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS/c1-15(26)24-22-20(18-10-3-4-11-19(18)27-22)21(25-12-5-2-6-13-25)16-8-7-9-17(23)14-16/h7-9,14,21H,2-6,10-13H2,1H3,(H,24,26).
What are the key properties of N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 402.99 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)-piperidin-1-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 18833740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).