N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C23H24F2N4OS — CID 59455698

IUPACN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C23H24F2N4OS/c1-23(2)9-13(8-14(26)10-23)15-6-7-27-11-18(15)28-21(30)19-12-31-22(29-19)20-16(24)4-3-5-17(20)25/h3-7,11-14H,8-10,26H2,1-2H3,(H,28,30)/t13-,14+/m0/s1
InChIKeyJRMXORAYSQPTMU-UONOGXRCSA-N
MW442.54 g/mol
LogP5.36
Rot. Bonds4

About N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 59455698) has the molecular formula C23H24F2N4OS and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID59455698
Molecular FormulaC23H24F2N4OS
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC NameN-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C23H24F2N4OS/c1-23(2)9-13(8-14(26)10-23)15-6-7-27-11-18(15)28-21(30)19-12-31-22(29-19)20-16(24)4-3-5-17(20)25/h3-7,11-14H,8-10,26H2,1-2H3,(H,28,30)/t13-,14+/m0/s1
InChIKeyJRMXORAYSQPTMU-UONOGXRCSA-N
XLogP5.36
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 59455698) is N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CC1(C)C[C@H](N)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JRMXORAYSQPTMU-UONOGXRCSA-N. The full InChI is InChI=1S/C23H24F2N4OS/c1-23(2)9-13(8-14(26)10-23)15-6-7-27-11-18(15)28-21(30)19-12-31-22(29-19)20-16(24)4-3-5-17(20)25/h3-7,11-14H,8-10,26H2,1-2H3,(H,28,30)/t13-,14+/m0/s1.
What are the key properties of N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,5R)-5-amino-3,3-dimethylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59455698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).