2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one

C14H20ClN3OS — CID 126837965

IUPAC2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
SMILESO=C1N(CCNCc2ccc(Cl)s2)CC2CCCCN12
InChIInChI=1S/C14H20ClN3OS/c15-13-5-4-12(20-13)9-16-6-8-17-10-11-3-1-2-7-18(11)14(17)19/h4-5,11,16H,1-3,6-10H2
InChIKeyQORIAQAEMPPMOV-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.78
Rot. Bonds5

About 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one

2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one (PubChem CID 126837965) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
PubChem CID126837965
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one
SMILESO=C1N(CCNCc2ccc(Cl)s2)CC2CCCCN12
InChIInChI=1S/C14H20ClN3OS/c15-13-5-4-12(20-13)9-16-6-8-17-10-11-3-1-2-7-18(11)14(17)19/h4-5,11,16H,1-3,6-10H2
InChIKeyQORIAQAEMPPMOV-UHFFFAOYSA-N
XLogP2.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 62560300
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
CID 62575679
N-[(5-chlorothiophen-2-yl)methyl]-2-(1-oxo-1,4-thiazinan-4-yl)ethanamine
CID 62554401
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,4,5-trimethylpiperazin-1-yl)ethanamine
CID 114540403
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 63620344
1-[4-[(5-chlorothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide
CID 38064329
N-[(5-chlorothiophen-2-yl)methyl]-2-(6-fluoro-2,3-dihydroindol-1-yl)ethanamine
CID 103503388
N-[(5-chlorothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 28672980
5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one
CID 55087737
1-[2-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]imidazolidin-2-one
CID 106046612
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one (CID 126837965) is 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one is O=C1N(CCNCc2ccc(Cl)s2)CC2CCCCN12.
What is the InChIKey of 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
The InChIKey is QORIAQAEMPPMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c15-13-5-4-12(20-13)9-16-6-8-17-10-11-3-1-2-7-18(11)14(17)19/h4-5,11,16H,1-3,6-10H2.
What are the key properties of 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one?
2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one has a molecular weight of 313.85 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 126837965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).