(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

C18H23N5O4S2 — CID 92746969

About (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 92746969) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• PubChem CID: 92746969
• Molecular Formula: C18H23N5O4S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.12
• IUPAC Name: (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
• SMILES: O=C(Nc1nccs1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1
• InChI: InChI=1S/C18H23N5O4S2/c24-16(21-18-19-5-9-28-18)13-4-3-8-23(12-13)29(26,27)14-10-15(20-11-14)17(25)22-6-1-2-7-22/h5,9-11,13,20H,1-4,6-8,12H2,(H,19,21,24)/t13-/m0/s1
• InChIKey: NDFPIAVIJRVNKJ-ZDUSSCGKSA-N
• XLogP: 1.75
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 92746969) is (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is O=C(Nc1nccs1)[C@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1.

What is the InChIKey of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?

The InChIKey is NDFPIAVIJRVNKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c24-16(21-18-19-5-9-28-18)13-4-3-8-23(12-13)29(26,27)14-10-15(20-11-14)17(25)22-6-1-2-7-22/h5,9-11,13,20H,1-4,6-8,12H2,(H,19,21,24)/t13-/m0/s1.

What are the key properties of (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?

(3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92746969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).