2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

C14H21ClN2O2S — CID 166390652

IUPAC2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCCC(CO)C1)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2O2S/c1-16(8-12-4-5-13(15)20-12)9-14(19)17-6-2-3-11(7-17)10-18/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyLZUOFJQUCSSXMQ-UHFFFAOYSA-N
MW316.85 g/mol
LogP2.06
Rot. Bonds5

About 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 166390652) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID166390652
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCCC(CO)C1)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2O2S/c1-16(8-12-4-5-13(15)20-12)9-14(19)17-6-2-3-11(7-17)10-18/h4-5,11,18H,2-3,6-10H2,1H3
InChIKeyLZUOFJQUCSSXMQ-UHFFFAOYSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2-pyridinyl)-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43589524
3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 97338880
3-(hydroxymethyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]piperidine-1-carboxamide
CID 111439039
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one
CID 110633160
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
2-[methyl-[(4-methylphenyl)methyl]amino]-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 91793315
N-[(5-chlorothiophen-2-yl)methyl]-1-(cyclopropanecarbonyl)-N-ethylpiperidine-3-carboxamide
CID 55683478
(3-chlorothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80640844
2-(2,4-dichlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403173
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
N-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperazine-1-carboxamide
CID 61438456
3-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 64683995

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 166390652) is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is CN(CC(=O)N1CCCC(CO)C1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is LZUOFJQUCSSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-16(8-12-4-5-13(15)20-12)9-14(19)17-6-2-3-11(7-17)10-18/h4-5,11,18H,2-3,6-10H2,1H3.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 316.85 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 166390652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).