(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide

C22H25N3O3S2 — CID 31425010

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H25N3O3S2/c1-16-8-10-17(11-9-16)15-29-14-12-23-22(26)19-6-4-13-25(19)21-18-5-2-3-7-20(18)30(27,28)24-21/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyKPEIVCRBJKDIRE-IBGZPJMESA-N
MW443.59 g/mol
LogP2.96
Rot. Bonds6

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 31425010) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID31425010
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H25N3O3S2/c1-16-8-10-17(11-9-16)15-29-14-12-23-22(26)19-6-4-13-25(19)21-18-5-2-3-7-20(18)30(27,28)24-21/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyKPEIVCRBJKDIRE-IBGZPJMESA-N
XLogP2.96
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 27708214
N-(2-aminoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 119383070
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
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-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 55934915
(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
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119446150
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 17395544
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55935912

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide (CID 31425010) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccc(CSCCNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KPEIVCRBJKDIRE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-16-8-10-17(11-9-16)15-29-14-12-23-22(26)19-6-4-13-25(19)21-18-5-2-3-7-20(18)30(27,28)24-21/h2-3,5,7-11,19H,4,6,12-15H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 31425010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).