1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride

C18H26ClN5O3S — CID 119446150

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N5O3S.ClH/c24-18(20-9-13-22-11-7-19-8-12-22)15-5-3-10-23(15)17-14-4-1-2-6-16(14)27(25,26)21-17;/h1-2,4,6,15,19H,3,5,7-13H2,(H,20,24);1H
InChIKeyXVNXVNFLJFJSIP-UHFFFAOYSA-N
MW427.96 g/mol
LogP0.04
Rot. Bonds4

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 119446150) has the molecular formula C18H26ClN5O3S and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID119446150
Molecular FormulaC18H26ClN5O3S
Molecular Weight427.96 g/mol
Exact Mass427.14
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N5O3S.ClH/c24-18(20-9-13-22-11-7-19-8-12-22)15-5-3-10-23(15)17-14-4-1-2-6-16(14)27(25,26)21-17;/h1-2,4,6,15,19H,3,5,7-13H2,(H,20,24);1H
InChIKeyXVNXVNFLJFJSIP-UHFFFAOYSA-N
XLogP0.04
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55935912
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119450909
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 41038096
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 55941686
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
CID 31425010
(2S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 41367928
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119456459

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 119446150) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.O=C(NCCN1CCNCC1)C1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XVNXVNFLJFJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S.ClH/c24-18(20-9-13-22-11-7-19-8-12-22)15-5-3-10-23(15)17-14-4-1-2-6-16(14)27(25,26)21-17;/h1-2,4,6,15,19H,3,5,7-13H2,(H,20,24);1H.
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 427.96 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 119446150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).