N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

C25H27FN4O3S — CID 158564407

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 158564407) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
• PubChem CID: 158564407
• Molecular Formula: C25H27FN4O3S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.18
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
• SMILES: Cc1nc2c(s1)CC(NC(=O)C(=O)c1c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n1C)CC2
• InChI: InChI=1S/C25H27FN4O3S/c1-12-10-16(6-8-18(12)26)28-24(32)21-13(2)22(30(5)14(21)3)23(31)25(33)29-17-7-9-19-20(11-17)34-15(4)27-19/h6,8,10,17H,7,9,11H2,1-5H3,(H,28,32)(H,29,33)
• InChIKey: NVTUCLQNJYPUCH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 158564407) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1nc2c(s1)CC(NC(=O)C(=O)c1c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n1C)CC2.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The InChIKey is NVTUCLQNJYPUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-12-10-16(6-8-18(12)26)28-24(32)21-13(2)22(30(5)14(21)3)23(31)25(33)29-17-7-9-19-20(11-17)34-15(4)27-19/h6,8,10,17H,7,9,11H2,1-5H3,(H,28,32)(H,29,33).

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 158564407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).