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

C25H29F2N5O4S — CID 73331098

IUPAC5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)c(N)s2)c(F)c1
InChIInChI=1S/C25H29F2N5O4S/c1-12-7-13(8-18(28)22(12)33)15-3-4-30-11-19(15)31-24(34)21-23(29)37-25(32-21)20-16(26)9-14(10-17(20)27)36-6-5-35-2/h3-4,9-13,18,22,33H,5-8,28-29H2,1-2H3,(H,31,34)/t12-,13+,18+,22+/m0/s1
InChIKeyRUXJPJSNTOEUBR-DVPGJPETSA-N
MW533.60 g/mol
LogP3.54
Rot. Bonds8

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

5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 73331098) has the molecular formula C25H29F2N5O4S and a molecular weight of 533.60 g/mol. Its IUPAC name is 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID73331098
Molecular FormulaC25H29F2N5O4S
Molecular Weight533.60 g/mol
Exact Mass533.19
IUPAC Name5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide
SMILESCOCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)c(N)s2)c(F)c1
InChIInChI=1S/C25H29F2N5O4S/c1-12-7-13(8-18(28)22(12)33)15-3-4-30-11-19(15)31-24(34)21-23(29)37-25(32-21)20-16(26)9-14(10-17(20)27)36-6-5-35-2/h3-4,9-13,18,22,33H,5-8,28-29H2,1-2H3,(H,31,34)/t12-,13+,18+,22+/m0/s1
InChIKeyRUXJPJSNTOEUBR-DVPGJPETSA-N
XLogP3.54
TPSA145.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

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
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654809
5-amino-N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 123369606
5-amino-N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123786027
5-amino-2-(2,6-difluorophenyl)-N-[4-(3-hydroxy-5-methyl-4-propan-2-ylcyclohexyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 123377087
5-amino-N-[4-(3-amino-5-methylcyclohexyl)-3-pyridinyl]-2-[2,6-difluoro-4-(3-fluorooxetan-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 123538740
N-[4-[(1S,3S,4R,5R)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 46179668
N-[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]-5-fluoro-6-(2-fluoro-6-phosphanyl-4-propanoylphenyl)pyridine-2-carboxamide
CID 77467556
N-[4-[(1R,3R,4S,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(1,1-dioxothian-4-yl)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
CID 70654532
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655600
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(3-methoxyoxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70655383
N-[4-(3-amino-4,5-dimethylcyclohexyl)-3-pyridinyl]-6-[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 123330359

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 73331098) is 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide is COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@H](O)[C@@H](C)C3)c(N)s2)c(F)c1.
What is the InChIKey of 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RUXJPJSNTOEUBR-DVPGJPETSA-N. The full InChI is InChI=1S/C25H29F2N5O4S/c1-12-7-13(8-18(28)22(12)33)15-3-4-30-11-19(15)31-24(34)21-23(29)37-25(32-21)20-16(26)9-14(10-17(20)27)36-6-5-35-2/h3-4,9-13,18,22,33H,5-8,28-29H2,1-2H3,(H,31,34)/t12-,13+,18+,22+/m0/s1.
What are the key properties of 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73331098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).