(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

C21H20N6O3S — CID 55938468

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 55938468) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 55938468
• Molecular Formula: C21H20N6O3S
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.13
• IUPAC Name: (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccnc(-n2cccn2)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C21H20N6O3S/c28-21(23-14-15-8-10-22-19(13-15)27-12-4-9-24-27)17-6-3-11-26(17)20-16-5-1-2-7-18(16)31(29,30)25-20/h1-2,4-5,7-10,12-13,17H,3,6,11,14H2,(H,23,28)/t17-/m0/s1
• InChIKey: HLLSDPWYPNUTIG-KRWDZBQOSA-N
• XLogP: 1.50
• TPSA: 109.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 55938468) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-n2cccn2)c1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21.

What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is HLLSDPWYPNUTIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N6O3S/c28-21(23-14-15-8-10-22-19(13-15)27-12-4-9-24-27)17-6-3-11-26(17)20-16-5-1-2-7-18(16)31(29,30)25-20/h1-2,4-5,7-10,12-13,17H,3,6,11,14H2,(H,23,28)/t17-/m0/s1.

What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 1.50, 4 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-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).