5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide

C27H31F2N5O4S — CID 123856363

About 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 123856363) has the molecular formula C27H31F2N5O4S and a molecular weight of 559.64 g/mol. Its IUPAC name is 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123856363
• Molecular Formula: C27H31F2N5O4S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.21
• IUPAC Name: 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CC1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cc(OC4CCOCC4)cc3F)sc2N)CC(N)C1O
• InChI: InChI=1S/C27H31F2N5O4S/c1-13-8-14(9-20(30)24(13)35)17-2-5-32-12-21(17)33-26(36)23-25(31)39-27(34-23)22-18(28)10-16(11-19(22)29)38-15-3-6-37-7-4-15/h2,5,10-15,20,24,35H,3-4,6-9,30-31H2,1H3,(H,33,36)
• InChIKey: TXZDJUMCCAWDED-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 145.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide (CID 123856363) is 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide is CC1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cc(OC4CCOCC4)cc3F)sc2N)CC(N)C1O.

What is the InChIKey of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is TXZDJUMCCAWDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O4S/c1-13-8-14(9-20(30)24(13)35)17-2-5-32-12-21(17)33-26(36)23-25(31)39-27(34-23)22-18(28)10-16(11-19(22)29)38-15-3-6-37-7-4-15/h2,5,10-15,20,24,35H,3-4,6-9,30-31H2,1H3,(H,33,36).

What are the key properties of 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide?

5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123856363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).