5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C21H25FN6O2S — CID 58464757

IUPAC5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCCC(C)(O)CC1
InChIInChI=1S/C21H25FN6O2S/c1-21(30)8-5-10-28(11-9-21)20-15(12-24-27(20)2)25-18(29)16-17(23)31-19(26-16)13-6-3-4-7-14(13)22/h3-4,6-7,12,30H,5,8-11,23H2,1-2H3,(H,25,29)
InChIKeyPFFSVSFWSZOXEQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.26
Rot. Bonds4

About 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 58464757) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID58464757
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCCC(C)(O)CC1
InChIInChI=1S/C21H25FN6O2S/c1-21(30)8-5-10-28(11-9-21)20-15(12-24-27(20)2)25-18(29)16-17(23)31-19(26-16)13-6-3-4-7-14(13)22/h3-4,6-7,12,30H,5,8-11,23H2,1-2H3,(H,25,29)
InChIKeyPFFSVSFWSZOXEQ-UHFFFAOYSA-N
XLogP3.26
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-N-[5-[4-(ethylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 152632768
5-amino-N-[5-[4-(azete-2-carbonylamino)-4-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 89456951
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-[(5S)-2-oxo-1,9-diazaspiro[4.6]undecan-9-yl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 89456518
5-amino-2-(2,6-difluorophenyl)-N-[1-methyl-5-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 74983215
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-N-[5-(4-aminoazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 67437382
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 58465102
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084
5-amino-N-[5-[(3R)-3-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482781
5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71539716
5-amino-N-[5-[(4S)-4-(2,2-difluoroethylamino)azepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 155525211

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 58464757) is 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CCCC(C)(O)CC1.
What is the InChIKey of 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PFFSVSFWSZOXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-21(30)8-5-10-28(11-9-21)20-15(12-24-27(20)2)25-18(29)16-17(23)31-19(26-16)13-6-3-4-7-14(13)22/h3-4,6-7,12,30H,5,8-11,23H2,1-2H3,(H,25,29).
What are the key properties of 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-fluorophenyl)-N-[5-(4-hydroxy-4-methylazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58464757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).