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

C20H18N6O3S — CID 55938281

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H18N6O3S/c27-20(23-14-7-9-15(10-8-14)26-13-21-12-22-26)17-5-3-11-25(17)19-16-4-1-2-6-18(16)30(28,29)24-19/h1-2,4,6-10,12-13,17H,3,5,11H2,(H,23,27)/t17-/m0/s1
InChIKeyGKWYUJZSLURLTJ-KRWDZBQOSA-N
MW422.47 g/mol
LogP1.82
Rot. Bonds3

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

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 55938281) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID55938281
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)cc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H18N6O3S/c27-20(23-14-7-9-15(10-8-14)26-13-21-12-22-26)17-5-3-11-25(17)19-16-4-1-2-6-18(16)30(28,29)24-19/h1-2,4,6-10,12-13,17H,3,5,11H2,(H,23,27)/t17-/m0/s1
InChIKeyGKWYUJZSLURLTJ-KRWDZBQOSA-N
XLogP1.82
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 55935415
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 9210893
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55938853
butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 29204382
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26459207
ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 27902692
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55942486
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55993145
4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443624

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 55938281) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-n2cncn2)cc1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GKWYUJZSLURLTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N6O3S/c27-20(23-14-7-9-15(10-8-14)26-13-21-12-22-26)17-5-3-11-25(17)19-16-4-1-2-6-18(16)30(28,29)24-19/h1-2,4,6-10,12-13,17H,3,5,11H2,(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 422.47 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).