N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride

C18H27ClN4O4S — CID 119481760

IUPACN-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)C1
InChIInChI=1S/C18H26N4O4S.ClH/c19-7-8-20-17(23)15-5-2-9-21(13-15)18(24)14-4-1-6-16(12-14)22-10-3-11-27(22,25)26;/h1,4,6,12,15H,2-3,5,7-11,13,19H2,(H,20,23);1H
InChIKeyKTYOLYHRFUVNKQ-UHFFFAOYSA-N
MW430.96 g/mol
LogP0.58
Rot. Bonds5

About N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119481760) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119481760
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC NameN-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)C1
InChIInChI=1S/C18H26N4O4S.ClH/c19-7-8-20-17(23)15-5-2-9-21(13-15)18(24)14-4-1-6-16(12-14)22-10-3-11-27(22,25)26;/h1,4,6,12,15H,2-3,5,7-11,13,19H2,(H,20,23);1H
InChIKeyKTYOLYHRFUVNKQ-UHFFFAOYSA-N
XLogP0.58
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide
CID 119482001
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55815500
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398113
N-(2-aminoethyl)-1-[3-(difluoromethoxy)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119479842
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride
CID 119633878
N-(2-aminoethyl)-1-(3-ethoxybenzoyl)piperidine-3-carboxamide
CID 119481465
N-(2-aminoethyl)-1-[3-(dimethylcarbamoylamino)benzoyl]piperidine-3-carboxamide;hydrochloride
CID 119481452
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480975
1-(4-acetylbenzoyl)-N-(2-aminoethyl)piperidine-3-carboxamide;hydrochloride
CID 119479334
N-(2-aminoethyl)-1-(4-fluoro-3-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481326
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride (CID 119481760) is N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CCCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is KTYOLYHRFUVNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S.ClH/c19-7-8-20-17(23)15-5-2-9-21(13-15)18(24)14-4-1-6-16(12-14)22-10-3-11-27(22,25)26;/h1,4,6,12,15H,2-3,5,7-11,13,19H2,(H,20,23);1H.
What are the key properties of N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119481760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).