N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride

C17H28ClN3O3S2 — CID 119610644

IUPACN-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C17H27N3O3S2.ClH/c18-12-13-5-1-2-6-15(13)19-16(21)11-14-7-8-17(24-14)25(22,23)20-9-3-4-10-20;/h7-8,13,15H,1-6,9-12,18H2,(H,19,21);1H
InChIKeyBTMIBLVAHHVKRO-UHFFFAOYSA-N
MW422.02 g/mol
LogP2.13
Rot. Bonds6

About N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride (PubChem CID 119610644) has the molecular formula C17H28ClN3O3S2 and a molecular weight of 422.02 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
PubChem CID119610644
Molecular FormulaC17H28ClN3O3S2
Molecular Weight422.02 g/mol
Exact Mass421.13
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1
InChIInChI=1S/C17H27N3O3S2.ClH/c18-12-13-5-1-2-6-15(13)19-16(21)11-14-7-8-17(24-14)25(22,23)20-9-3-4-10-20;/h7-8,13,15H,1-6,9-12,18H2,(H,19,21);1H
InChIKeyBTMIBLVAHHVKRO-UHFFFAOYSA-N
XLogP2.13
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119603615
N-(2-methylpiperidin-3-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 120574973
N-[2-(aminomethyl)cyclohexyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119612285
N-pyrrolidin-3-yl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119451561
N-(2-amino-2-methylpropyl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119627872
N-(1-amino-2-cyclopropylpropan-2-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119574659
N-[2-(aminomethyl)cyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119609699
N-(3-aminopropyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119407534
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329
N-[(3R,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 95619265
N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 95619258
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride
CID 120946794

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride (CID 119610644) is N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride?
The InChIKey is BTMIBLVAHHVKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2.ClH/c18-12-13-5-1-2-6-15(13)19-16(21)11-14-7-8-17(24-14)25(22,23)20-9-3-4-10-20;/h7-8,13,15H,1-6,9-12,18H2,(H,19,21);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride has a molecular weight of 422.02 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 119610644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).