N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide

C20H22ClN3OS — CID 167605494

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide (PubChem CID 167605494) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide
• PubChem CID: 167605494
• Molecular Formula: C20H22ClN3OS
• Molecular Weight: 387.94 g/mol
• Exact Mass: 387.12
• IUPAC Name: N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide
• SMILES: Cc1cc(Cl)cc2sc(N(CCCn3cccc3)C(=O)C3(C)CC3)nc12
• InChI: InChI=1S/C20H22ClN3OS/c1-14-12-15(21)13-16-17(14)22-19(26-16)24(18(25)20(2)6-7-20)11-5-10-23-8-3-4-9-23/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3
• InChIKey: REKOEMVULMGZRN-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide?

The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide (CID 167605494) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide is Cc1cc(Cl)cc2sc(N(CCCn3cccc3)C(=O)C3(C)CC3)nc12.

What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide?

The InChIKey is REKOEMVULMGZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-14-12-15(21)13-16-17(14)22-19(26-16)24(18(25)20(2)6-7-20)11-5-10-23-8-3-4-9-23/h3-4,8-9,12-13H,5-7,10-11H2,1-2H3.

What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide?

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide has a molecular weight of 387.94 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167605494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).