N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide

C30H35N3O3S — CID 91436941

About N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide

N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide (PubChem CID 91436941) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide
• PubChem CID: 91436941
• Molecular Formula: C30H35N3O3S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide
• SMILES: COCCC(C)(c1ccc(C(=O)Nc2nc3c(OC)ccc(C4CCCCC4)c3s2)cc1)c1ccc[nH]1
• InChI: InChI=1S/C30H35N3O3S/c1-30(17-19-35-2,25-10-7-18-31-25)22-13-11-21(12-14-22)28(34)33-29-32-26-24(36-3)16-15-23(27(26)37-29)20-8-5-4-6-9-20/h7,10-16,18,20,31H,4-6,8-9,17,19H2,1-3H3,(H,32,33,34)
• InChIKey: KHLJMISXHPOPSS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide?

The IUPAC name of N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide (CID 91436941) is N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide.

What is the SMILES notation for N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide?

The canonical SMILES for N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide is COCCC(C)(c1ccc(C(=O)Nc2nc3c(OC)ccc(C4CCCCC4)c3s2)cc1)c1ccc[nH]1.

What is the InChIKey of N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide?

The InChIKey is KHLJMISXHPOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-30(17-19-35-2,25-10-7-18-31-25)22-13-11-21(12-14-22)28(34)33-29-32-26-24(36-3)16-15-23(27(26)37-29)20-8-5-4-6-9-20/h7,10-16,18,20,31H,4-6,8-9,17,19H2,1-3H3,(H,32,33,34).

What are the key properties of N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide?

N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide has a molecular weight of 517.70 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)-4-[4-methoxy-2-(1H-pyrrol-2-yl)butan-2-yl]benzamide is sourced from PubChem (CID 91436941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).