N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride

C17H30ClN3O3S2 — CID 119571833

IUPACN-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1.Cl
InChIInChI=1S/C17H29N3O3S2.ClH/c1-4-17(5-2,12-18)19-16(21)14-7-6-10-20(11-14)25(22,23)15-9-8-13(3)24-15;/h8-9,14H,4-7,10-12,18H2,1-3H3,(H,19,21);1H
InChIKeyBOCDWWCYADJTMW-UHFFFAOYSA-N
MW424.03 g/mol
LogP2.51
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride (PubChem CID 119571833) has the molecular formula C17H30ClN3O3S2 and a molecular weight of 424.03 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
PubChem CID119571833
Molecular FormulaC17H30ClN3O3S2
Molecular Weight424.03 g/mol
Exact Mass423.14
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1.Cl
InChIInChI=1S/C17H29N3O3S2.ClH/c1-4-17(5-2,12-18)19-16(21)14-7-6-10-20(11-14)25(22,23)15-9-8-13(3)24-15;/h8-9,14H,4-7,10-12,18H2,1-3H3,(H,19,21);1H
InChIKeyBOCDWWCYADJTMW-UHFFFAOYSA-N
XLogP2.51
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.03
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-[1-(aminomethyl)cyclopentyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119568233
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
N-[2-(aminomethyl)cyclohexyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119612285
N-[3-(aminomethyl)pentan-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 119568726
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558739
N-(3-amino-2-methylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119996944
1-(5-methylthiophen-2-yl)sulfonyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119454013
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-3-carboxamide
CID 55794397

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride (CID 119571833) is N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride is CCC(CC)(CN)NC(=O)C1CCCN(S(=O)(=O)c2ccc(C)s2)C1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
The InChIKey is BOCDWWCYADJTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S2.ClH/c1-4-17(5-2,12-18)19-16(21)14-7-6-10-20(11-14)25(22,23)15-9-8-13(3)24-15;/h8-9,14H,4-7,10-12,18H2,1-3H3,(H,19,21);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride has a molecular weight of 424.03 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119571833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).