N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide

C18H25N3O2S — CID 110882819

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide
SMILESCC1CCc2c(sc(NC(=O)CCN3CCCC(O)C3)c2C#N)C1
InChIInChI=1S/C18H25N3O2S/c1-12-4-5-14-15(10-19)18(24-16(14)9-12)20-17(23)6-8-21-7-2-3-13(22)11-21/h12-13,22H,2-9,11H2,1H3,(H,20,23)
InChIKeyGWPPDWWRICPXEN-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.53
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide (PubChem CID 110882819) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide
PubChem CID110882819
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide
SMILESCC1CCc2c(sc(NC(=O)CCN3CCCC(O)C3)c2C#N)C1
InChIInChI=1S/C18H25N3O2S/c1-12-4-5-14-15(10-19)18(24-16(14)9-12)20-17(23)6-8-21-7-2-3-13(22)11-21/h12-13,22H,2-9,11H2,1H3,(H,20,23)
InChIKeyGWPPDWWRICPXEN-UHFFFAOYSA-N
XLogP2.53
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78831082
4-[3-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]-N-ethylpiperazine-1-carboxamide
CID 78830220
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]propanamide
CID 56525925
3-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 78849076
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 55846271
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 51653507
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 7789028

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide (CID 110882819) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide is CC1CCc2c(sc(NC(=O)CCN3CCCC(O)C3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide?
The InChIKey is GWPPDWWRICPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-12-4-5-14-15(10-19)18(24-16(14)9-12)20-17(23)6-8-21-7-2-3-13(22)11-21/h12-13,22H,2-9,11H2,1H3,(H,20,23).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide has a molecular weight of 347.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-hydroxypiperidin-1-yl)propanamide is sourced from PubChem (CID 110882819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).