1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide

C19H24FN3OS — CID 71893582

IUPAC1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C(C)(C)C)c(C)c1C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C19H24FN3OS/c1-11-16(12(2)23(22-11)19(3,4)5)18(24)21-15-9-10-25-17-13(15)7-6-8-14(17)20/h6-8,15H,9-10H2,1-5H3,(H,21,24)
InChIKeyFCIADXZUTIJXEH-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.36
Rot. Bonds2

About 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide

1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 71893582) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID71893582
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C(C)(C)C)c(C)c1C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C19H24FN3OS/c1-11-16(12(2)23(22-11)19(3,4)5)18(24)21-15-9-10-25-17-13(15)7-6-8-14(17)20/h6-8,15H,9-10H2,1-5H3,(H,21,24)
InChIKeyFCIADXZUTIJXEH-UHFFFAOYSA-N
XLogP4.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 39546539
1-tert-butyl-3,5-dimethyl-N-[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]pyrazole-4-carboxamide
CID 94649400
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55447668
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2,7-dimethylquinoline-3-carboxamide
CID 97007043
3-(diethylsulfamoyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17477542
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 41410768
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide (CID 71893582) is 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(C(C)(C)C)c(C)c1C(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is FCIADXZUTIJXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-11-16(12(2)23(22-11)19(3,4)5)18(24)21-15-9-10-25-17-13(15)7-6-8-14(17)20/h6-8,15H,9-10H2,1-5H3,(H,21,24).
What are the key properties of 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide?
1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 71893582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).