1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide

C20H23N5O3S2 — CID 53138592

About 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide

1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide (PubChem CID 53138592) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide
• PubChem CID: 53138592
• Molecular Formula: C20H23N5O3S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.12
• IUPAC Name: 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide
• SMILES: Cc1nc(-c2cc(S(=O)(=O)NCc3cccnc3)cn2C)sc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N5O3S2/c1-14-18(20(26)25-8-3-4-9-25)29-19(23-14)17-10-16(13-24(17)2)30(27,28)22-12-15-6-5-7-21-11-15/h5-7,10-11,13,22H,3-4,8-9,12H2,1-2H3
• InChIKey: LSBZPRMTADJTKZ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide?

The IUPAC name of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide (CID 53138592) is 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide.

What is the SMILES notation for 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide?

The canonical SMILES for 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide is Cc1nc(-c2cc(S(=O)(=O)NCc3cccnc3)cn2C)sc1C(=O)N1CCCC1.

What is the InChIKey of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide?

The InChIKey is LSBZPRMTADJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-14-18(20(26)25-8-3-4-9-25)29-19(23-14)17-10-16(13-24(17)2)30(27,28)22-12-15-6-5-7-21-11-15/h5-7,10-11,13,22H,3-4,8-9,12H2,1-2H3.

What are the key properties of 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide?

1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide has a molecular weight of 445.57 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]-N-(pyridin-3-ylmethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 53138592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).