N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide

C29H27N9O3S — CID 11757966

About N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide

N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide (PubChem CID 11757966) has the molecular formula C29H27N9O3S and a molecular weight of 581.66 g/mol. Its IUPAC name is N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide
• PubChem CID: 11757966
• Molecular Formula: C29H27N9O3S
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.20
• IUPAC Name: N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide
• SMILES: COc1ccc(Nc2nc(NC(=O)Nc3cccc(C)c3)nc(Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)n2)cc1
• InChI: InChI=1S/C29H27N9O3S/c1-17-5-4-6-22(15-17)32-28(40)37-26-34-25(31-21-11-13-23(41-3)14-12-21)35-27(36-26)38-29-33-24(16-42-29)19-7-9-20(10-8-19)30-18(2)39/h4-16H,1-3H3,(H,30,39)(H4,31,32,33,34,35,36,37,38,40)
• InChIKey: LFKIBQCTMUURIJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 155.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide (CID 11757966) is N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide is COc1ccc(Nc2nc(NC(=O)Nc3cccc(C)c3)nc(Nc3nc(-c4ccc(NC(C)=O)cc4)cs3)n2)cc1.

What is the InChIKey of N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide?

The InChIKey is LFKIBQCTMUURIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O3S/c1-17-5-4-6-22(15-17)32-28(40)37-26-34-25(31-21-11-13-23(41-3)14-12-21)35-27(36-26)38-29-33-24(16-42-29)19-7-9-20(10-8-19)30-18(2)39/h4-16H,1-3H3,(H,30,39)(H4,31,32,33,34,35,36,37,38,40).

What are the key properties of N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide?

N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide has a molecular weight of 581.66 g/mol, XLogP of 6.40, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-(4-methoxyanilino)-6-[(3-methylphenyl)carbamoylamino]-1,3,5-triazin-2-yl]amino]-1,3-thiazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 11757966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).