5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H23F2N5OS — CID 74983225

IUPAC5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCCCCC1
InChIInChI=1S/C21H23F2N5OS/c1-28-18(12-7-4-2-3-5-8-12)15(11-25-28)26-20(29)17-19(24)30-21(27-17)16-13(22)9-6-10-14(16)23/h6,9-12H,2-5,7-8,24H2,1H3,(H,26,29)
InChIKeyFSXXQDQKHRCIKT-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.09
Rot. Bonds4

About 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983225) has the molecular formula C21H23F2N5OS and a molecular weight of 431.51 g/mol. Its IUPAC name is 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID74983225
Molecular FormulaC21H23F2N5OS
Molecular Weight431.51 g/mol
Exact Mass431.16
IUPAC Name5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCCCCC1
InChIInChI=1S/C21H23F2N5OS/c1-28-18(12-7-4-2-3-5-8-12)15(11-25-28)26-20(29)17-19(24)30-21(27-17)16-13(22)9-6-10-14(16)23/h6,9-12H,2-5,7-8,24H2,1H3,(H,26,29)
InChIKeyFSXXQDQKHRCIKT-UHFFFAOYSA-N
XLogP5.09
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 74983225) is 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCCCCC1.
What is the InChIKey of 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FSXXQDQKHRCIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5OS/c1-28-18(12-7-4-2-3-5-8-12)15(11-25-28)26-20(29)17-19(24)30-21(27-17)16-13(22)9-6-10-14(16)23/h6,9-12H,2-5,7-8,24H2,1H3,(H,26,29).
What are the key properties of 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).