[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone

C16H25N3O3S2 — CID 119631204

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC3CN)s2)CC1
InChIInChI=1S/C16H25N3O3S2/c1-12-6-9-18(10-7-12)24(21,22)15-5-4-14(23-15)16(20)19-8-2-3-13(19)11-17/h4-5,12-13H,2-3,6-11,17H2,1H3
InChIKeyBGDMMZZSZIBRHB-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.73
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone (PubChem CID 119631204) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
PubChem CID119631204
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC3CN)s2)CC1
InChIInChI=1S/C16H25N3O3S2/c1-12-6-9-18(10-7-12)24(21,22)15-5-4-14(23-15)16(20)19-8-2-3-13(19)11-17/h4-5,12-13H,2-3,6-11,17H2,1H3
InChIKeyBGDMMZZSZIBRHB-UHFFFAOYSA-N
XLogP1.73
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 120506435
N-[(2S)-1-aminopropan-2-yl]-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide;hydrochloride
CID 120506434
[(3R)-3-aminopyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 119409564
N-(1-aminopropan-2-yl)-N-methyl-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 119581611
[(3R)-3-aminopyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone;hydrochloride
CID 119409563
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 120656340
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329
N-(3-amino-2,2-dimethylpropyl)-N-methyl-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide;hydrochloride
CID 119652797
2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
CID 63624288
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
CID 124592514
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 86896652
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone (CID 119631204) is [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone is CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC3CN)s2)CC1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
The InChIKey is BGDMMZZSZIBRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-12-6-9-18(10-7-12)24(21,22)15-5-4-14(23-15)16(20)19-8-2-3-13(19)11-17/h4-5,12-13H,2-3,6-11,17H2,1H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone has a molecular weight of 371.53 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone is sourced from PubChem (CID 119631204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).