N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C31H42N6O2S — CID 178082207

About N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 178082207) has the molecular formula C31H42N6O2S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 178082207
• Molecular Formula: C31H42N6O2S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.31
• IUPAC Name: N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: CC(C)N1CCC(Nc2ccc(N3CCC(CCCO)CC3)c(NC(=O)c3csc(-c4ccncc4)n3)c2)CC1
• InChI: InChI=1S/C31H42N6O2S/c1-22(2)36-17-11-25(12-18-36)33-26-5-6-29(37-15-9-23(10-16-37)4-3-19-38)27(20-26)34-30(39)28-21-40-31(35-28)24-7-13-32-14-8-24/h5-8,13-14,20-23,25,33,38H,3-4,9-12,15-19H2,1-2H3,(H,34,39)
• InChIKey: NNHZFWDIJKXQDU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 178082207) is N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is CC(C)N1CCC(Nc2ccc(N3CCC(CCCO)CC3)c(NC(=O)c3csc(-c4ccncc4)n3)c2)CC1.

What is the InChIKey of N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

The InChIKey is NNHZFWDIJKXQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2S/c1-22(2)36-17-11-25(12-18-36)33-26-5-6-29(37-15-9-23(10-16-37)4-3-19-38)27(20-26)34-30(39)28-21-40-31(35-28)24-7-13-32-14-8-24/h5-8,13-14,20-23,25,33,38H,3-4,9-12,15-19H2,1-2H3,(H,34,39).

What are the key properties of N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?

N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-hydroxypropyl)piperidin-1-yl]-5-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 178082207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).