[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

C16H17F2N3O3S — CID 136546604

IUPAC[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCC(O)(C(F)F)C3)cs2)cc1
InChIInChI=1S/C16H17F2N3O3S/c1-24-11-4-2-10(3-5-11)19-15-20-12(8-25-15)13(22)21-7-6-16(23,9-21)14(17)18/h2-5,8,14,23H,6-7,9H2,1H3,(H,19,20)
InChIKeyAYRFBDYRTPRUQO-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.74
Rot. Bonds5

About [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone

[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (PubChem CID 136546604) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
PubChem CID136546604
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(Nc2nc(C(=O)N3CCC(O)(C(F)F)C3)cs2)cc1
InChIInChI=1S/C16H17F2N3O3S/c1-24-11-4-2-10(3-5-11)19-15-20-12(8-25-15)13(22)21-7-6-16(23,9-21)14(17)18/h2-5,8,14,23H,6-7,9H2,1H3,(H,19,20)
InChIKeyAYRFBDYRTPRUQO-UHFFFAOYSA-N
XLogP2.74
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119488881
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 46079079
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42876899
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone
CID 166192968
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-(2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)methanone
CID 166218925
(3,5-dimethylpiperidin-1-yl)-[2-[4-(trifluoromethoxy)anilino]-1,3-thiazol-4-yl]methanone
CID 16955179
2-[4-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 46079084
2-(4-methoxyanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
CID 42813617
2-(4-methoxyanilino)-N-[2-(methylamino)propyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120830754
4-[2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carbonyl]piperazine-1-carbaldehyde
CID 16955481
2-(4-methoxyanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3663502
2-[4-[2-(3-chloroanilino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 42876933

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone (CID 136546604) is [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is COc1ccc(Nc2nc(C(=O)N3CCC(O)(C(F)F)C3)cs2)cc1.
What is the InChIKey of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
The InChIKey is AYRFBDYRTPRUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c1-24-11-4-2-10(3-5-11)19-15-20-12(8-25-15)13(22)21-7-6-16(23,9-21)14(17)18/h2-5,8,14,23H,6-7,9H2,1H3,(H,19,20).
What are the key properties of [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone?
[3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone has a molecular weight of 369.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-3-hydroxypyrrolidin-1-yl]-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 136546604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).