N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide

C24H31N8O2S2+ — CID 90894549

About N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide

N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (PubChem CID 90894549) has the molecular formula C24H31N8O2S2+ and a molecular weight of 527.70 g/mol. Its IUPAC name is N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 90894549
• Molecular Formula: C24H31N8O2S2+
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.20
• IUPAC Name: N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
• SMILES: Cc1cnc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)[n+](C)c(N3CCN(CCO)CC3)n2)s1
• InChI: InChI=1S/C24H30N8O2S2/c1-16-15-25-22(35-16)27-21-28-23(32-11-9-31(10-12-32)13-14-33)30(2)24(29-21)36-19-7-5-18(6-8-19)26-20(34)17-3-4-17/h5-8,15,17,33H,3-4,9-14H2,1-2H3,(H,26,34)/p+1
• InChIKey: SMNHTHLEVOFGIE-UHFFFAOYSA-O
• XLogP: 2.42
• TPSA: 110.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide (CID 90894549) is N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is Cc1cnc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)[n+](C)c(N3CCN(CCO)CC3)n2)s1.

What is the InChIKey of N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

The InChIKey is SMNHTHLEVOFGIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N8O2S2/c1-16-15-25-22(35-16)27-21-28-23(32-11-9-31(10-12-32)13-14-33)30(2)24(29-21)36-19-7-5-18(6-8-19)26-20(34)17-3-4-17/h5-8,15,17,33H,3-4,9-14H2,1-2H3,(H,26,34)/p+1.

What are the key properties of N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide?

N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide has a molecular weight of 527.70 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methyl-4-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-1-ium-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 90894549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).