3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

C21H21ClN4OS — CID 132766364

About 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 132766364) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• PubChem CID: 132766364
• Molecular Formula: C21H21ClN4OS
• Molecular Weight: 412.95 g/mol
• Exact Mass: 412.11
• IUPAC Name: 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
• SMILES: Cc1cccnc1CN1CCCC1c1csc(NC(=O)c2cccc(Cl)c2)n1
• InChI: InChI=1S/C21H21ClN4OS/c1-14-5-3-9-23-17(14)12-26-10-4-8-19(26)18-13-28-21(24-18)25-20(27)15-6-2-7-16(22)11-15/h2-3,5-7,9,11,13,19H,4,8,10,12H2,1H3,(H,24,25,27)
• InChIKey: MLLWGQXKEMAEKK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.95
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (CID 132766364) is 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is Cc1cccnc1CN1CCCC1c1csc(NC(=O)c2cccc(Cl)c2)n1.

What is the InChIKey of 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

The InChIKey is MLLWGQXKEMAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-14-5-3-9-23-17(14)12-26-10-4-8-19(26)18-13-28-21(24-18)25-20(27)15-6-2-7-16(22)11-15/h2-3,5-7,9,11,13,19H,4,8,10,12H2,1H3,(H,24,25,27).

What are the key properties of 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?

3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 412.95 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 132766364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).