(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide

C25H31N5O3S — CID 55935912

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H31N5O3S/c31-25(26-13-7-14-28-16-18-29(19-17-28)20-8-2-1-3-9-20)22-11-6-15-30(22)24-21-10-4-5-12-23(21)34(32,33)27-24/h1-5,8-10,12,22H,6-7,11,13-19H2,(H,26,31)/t22-/m0/s1
InChIKeyRCQVCGLXTKYNNH-QFIPXVFZSA-N
MW481.62 g/mol
LogP1.93
Rot. Bonds6

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 55935912) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID55935912
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C25H31N5O3S/c31-25(26-13-7-14-28-16-18-29(19-17-28)20-8-2-1-3-9-20)22-11-6-15-30(22)24-21-10-4-5-12-23(21)34(32,33)27-24/h1-5,8-10,12,22H,6-7,11,13-19H2,(H,26,31)/t22-/m0/s1
InChIKeyRCQVCGLXTKYNNH-QFIPXVFZSA-N
XLogP1.93
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119446150
(2S)-N-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 41038096
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 55936724
1-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]-3-pentylthiourea
CID 9187815
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 31455676
methyl 4-[2-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 55941686
(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-2-phenylpropyl]piperidine-2-carboxamide
CID 9089978
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 55938275
(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
(2R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-2-carboxamide
CID 8963894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide (CID 55935912) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide is O=C(NCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is RCQVCGLXTKYNNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N5O3S/c31-25(26-13-7-14-28-16-18-29(19-17-28)20-8-2-1-3-9-20)22-11-6-15-30(22)24-21-10-4-5-12-23(21)34(32,33)27-24/h1-5,8-10,12,22H,6-7,11,13-19H2,(H,26,31)/t22-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55935912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).