4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide

C21H23N3O2S — CID 45268184

IUPAC4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
SMILESCc1c(C(O)C2CCN(C(=O)Nc3cccnc3)CC2)sc2ccccc12
InChIInChI=1S/C21H23N3O2S/c1-14-17-6-2-3-7-18(17)27-20(14)19(25)15-8-11-24(12-9-15)21(26)23-16-5-4-10-22-13-16/h2-7,10,13,15,19,25H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyVWZIKANMNMUDBM-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.58
Rot. Bonds3

About 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide

4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide (PubChem CID 45268184) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
PubChem CID45268184
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
SMILESCc1c(C(O)C2CCN(C(=O)Nc3cccnc3)CC2)sc2ccccc12
InChIInChI=1S/C21H23N3O2S/c1-14-17-6-2-3-7-18(17)27-20(14)19(25)15-8-11-24(12-9-15)21(26)23-16-5-4-10-22-13-16/h2-7,10,13,15,19,25H,8-9,11-12H2,1H3,(H,23,26)
InChIKeyVWZIKANMNMUDBM-UHFFFAOYSA-N
XLogP4.58
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide (CID 45268184) is 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide is Cc1c(C(O)C2CCN(C(=O)Nc3cccnc3)CC2)sc2ccccc12.
What is the InChIKey of 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
The InChIKey is VWZIKANMNMUDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-17-6-2-3-7-18(17)27-20(14)19(25)15-8-11-24(12-9-15)21(26)23-16-5-4-10-22-13-16/h2-7,10,13,15,19,25H,8-9,11-12H2,1H3,(H,23,26).
What are the key properties of 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide?
4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-methyl-1-benzothiophen-2-yl)methyl]-N-pyridin-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 45268184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).