N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H24ClN3OS — CID 24736916

IUPACN-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCCN(Cc2ccc(Cl)s2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24ClN3OS/c21-19-8-7-18(26-19)14-23-10-3-6-17(13-23)22-20(25)24-11-9-15-4-1-2-5-16(15)12-24/h1-2,4-5,7-8,17H,3,6,9-14H2,(H,22,25)
InChIKeyXMRPQTGNHUTUKS-UHFFFAOYSA-N
MW389.95 g/mol
LogP4.13
Rot. Bonds3

About N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 24736916) has the molecular formula C20H24ClN3OS and a molecular weight of 389.95 g/mol. Its IUPAC name is N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID24736916
Molecular FormulaC20H24ClN3OS
Molecular Weight389.95 g/mol
Exact Mass389.13
IUPAC NameN-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCCN(Cc2ccc(Cl)s2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24ClN3OS/c21-19-8-7-18(26-19)14-23-10-3-6-17(13-23)22-20(25)24-11-9-15-4-1-2-5-16(15)12-24/h1-2,4-5,7-8,17H,3,6,9-14H2,(H,22,25)
InChIKeyXMRPQTGNHUTUKS-UHFFFAOYSA-N
XLogP4.13
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 24736914
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451
1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63844771
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47048730
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9262225
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 7209012
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110813840
4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methylcyclohexyl)piperazine-1-carboxamide
CID 42928325
3-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]piperidine
CID 80679761
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 24736916) is N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CCCN(Cc2ccc(Cl)s2)C1)N1CCc2ccccc2C1.
What is the InChIKey of N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is XMRPQTGNHUTUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3OS/c21-19-8-7-18(26-19)14-23-10-3-6-17(13-23)22-20(25)24-11-9-15-4-1-2-5-16(15)12-24/h1-2,4-5,7-8,17H,3,6,9-14H2,(H,22,25).
What are the key properties of N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 389.95 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 24736916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).