N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide

C25H28F2N4O2S — CID 59455735

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455735) has the molecular formula C25H28F2N4O2S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 59455735
• Molecular Formula: C25H28F2N4O2S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide
• SMILES: CC(C)Oc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F
• InChI: InChI=1S/C25H28F2N4O2S/c1-13(2)33-21-5-4-18(26)22(23(21)27)25-31-20(12-34-25)24(32)30-19-11-29-7-6-17(19)15-8-14(3)9-16(28)10-15/h4-7,11-16H,8-10,28H2,1-3H3,(H,30,32)/t14-,15+,16-/m0/s1
• InChIKey: NENYUFKIMYPYBK-XHSDSOJGSA-N
• XLogP: 5.75
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide (CID 59455735) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide is CC(C)Oc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)C[C@H](N)C3)cs2)c1F.

What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is NENYUFKIMYPYBK-XHSDSOJGSA-N. The full InChI is InChI=1S/C25H28F2N4O2S/c1-13(2)33-21-5-4-18(26)22(23(21)27)25-31-20(12-34-25)24(32)30-19-11-29-7-6-17(19)15-8-14(3)9-16(28)10-15/h4-7,11-16H,8-10,28H2,1-3H3,(H,30,32)/t14-,15+,16-/m0/s1.

What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide?

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluoro-3-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).