N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C32H29N3O4S — CID 23917071

About N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 23917071) has the molecular formula C32H29N3O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 23917071
• Molecular Formula: C32H29N3O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H29N3O4S/c1-19-28(31(37)35-32-34-22-11-6-7-14-27(22)40-32)29(30-23(33-19)12-8-13-24(30)36)21-15-16-25(26(17-21)38-2)39-18-20-9-4-3-5-10-20/h3-7,9-11,14-17,29,33H,8,12-13,18H2,1-2H3,(H,34,35,37)
• InChIKey: KFZNENTWFCYWKP-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 23917071) is N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1cc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is KFZNENTWFCYWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S/c1-19-28(31(37)35-32-34-22-11-6-7-14-27(22)40-32)29(30-23(33-19)12-8-13-24(30)36)21-15-16-25(26(17-21)38-2)39-18-20-9-4-3-5-10-20/h3-7,9-11,14-17,29,33H,8,12-13,18H2,1-2H3,(H,34,35,37).

What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23917071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).