N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

C29H27N5O2S2 — CID 10119715

About N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 10119715) has the molecular formula C29H27N5O2S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
• PubChem CID: 10119715
• Molecular Formula: C29H27N5O2S2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.16
• IUPAC Name: N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
• SMILES: COc1ccc(-c2csc(-c3ccc(C)nc3)n2)c2sc(NC(=O)c3ccc(CN4CCCC4)cc3)nc12
• InChI: InChI=1S/C29H27N5O2S2/c1-18-5-8-21(15-30-18)28-31-23(17-37-28)22-11-12-24(36-2)25-26(22)38-29(32-25)33-27(35)20-9-6-19(7-10-20)16-34-13-3-4-14-34/h5-12,15,17H,3-4,13-14,16H2,1-2H3,(H,32,33,35)
• InChIKey: RICREVBYVNQMPF-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

The IUPAC name of N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 10119715) is N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.

What is the SMILES notation for N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

The canonical SMILES for N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is COc1ccc(-c2csc(-c3ccc(C)nc3)n2)c2sc(NC(=O)c3ccc(CN4CCCC4)cc3)nc12.

What is the InChIKey of N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

The InChIKey is RICREVBYVNQMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S2/c1-18-5-8-21(15-30-18)28-31-23(17-37-28)22-11-12-24(36-2)25-26(22)38-29(32-25)33-27(35)20-9-6-19(7-10-20)16-34-13-3-4-14-34/h5-12,15,17H,3-4,13-14,16H2,1-2H3,(H,32,33,35).

What are the key properties of N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?

N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 541.70 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-7-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]-1,3-benzothiazol-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 10119715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).