N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

C26H29F3N6O2S — CID 167171103

About N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 167171103) has the molecular formula C26H29F3N6O2S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 167171103
• Molecular Formula: C26H29F3N6O2S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide
• SMILES: NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(OC3CCCC3)c2C(F)(F)F)C1
• InChI: InChI=1S/C26H29F3N6O2S/c27-26(28,29)22-21(37-18-5-1-2-6-18)8-7-19(23(22)35-11-3-4-16(12-30)14-35)33-24(36)20-15-38-25(34-20)17-9-10-31-32-13-17/h7-10,13,15-16,18H,1-6,11-12,14,30H2,(H,33,36)/t16-/m0/s1
• InChIKey: PGSCJBNTCHZINC-INIZCTEOSA-N
• XLogP: 5.37
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide (CID 167171103) is N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is NC[C@@H]1CCCN(c2c(NC(=O)c3csc(-c4ccnnc4)n3)ccc(OC3CCCC3)c2C(F)(F)F)C1.

What is the InChIKey of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

The InChIKey is PGSCJBNTCHZINC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29F3N6O2S/c27-26(28,29)22-21(37-18-5-1-2-6-18)8-7-19(23(22)35-11-3-4-16(12-30)14-35)33-24(36)20-15-38-25(34-20)17-9-10-31-32-13-17/h7-10,13,15-16,18H,1-6,11-12,14,30H2,(H,33,36)/t16-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide?

N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(aminomethyl)piperidin-1-yl]-4-cyclopentyloxy-3-(trifluoromethyl)phenyl]-2-pyridazin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167171103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).