[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone

C18H29N3O3S2 — CID 119647161

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
SMILESCCNCC1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-3-19-13-15-8-11-20(12-9-15)18(22)16-5-4-10-21(16)26(23,24)17-7-6-14(2)25-17/h6-7,15-16,19H,3-5,8-13H2,1-2H3
InChIKeyOCMXKIHHLRYWAQ-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.06
Rot. Bonds6

About [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone

[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 119647161) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID119647161
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone
SMILESCCNCC1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-3-19-13-15-8-11-20(12-9-15)18(22)16-5-4-10-21(16)26(23,24)17-7-6-14(2)25-17/h6-7,15-16,19H,3-5,8-13H2,1-2H3
InChIKeyOCMXKIHHLRYWAQ-UHFFFAOYSA-N
XLogP2.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119375688
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carbonitrile
CID 49062573
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167253
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 120655530
[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 43043075
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120943095
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807693
N-(2-amino-2-phenylethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 119528962
3-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 132970865
N-[1-(5-methylfuran-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 134001822

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone (CID 119647161) is [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone is CCNCC1CCN(C(=O)C2CCCN2S(=O)(=O)c2ccc(C)s2)CC1.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is OCMXKIHHLRYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-3-19-13-15-8-11-20(12-9-15)18(22)16-5-4-10-21(16)26(23,24)17-7-6-14(2)25-17/h6-7,15-16,19H,3-5,8-13H2,1-2H3.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone?
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 399.58 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 119647161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).