[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate

C22H30F2N4O3S2 — CID 145140463

IUPAC[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate
SMILESCC(=O)OCC(C)CSN.Nc1nc(NC2CCCCC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2N3OS.C6H13NO2S/c17-10-7-4-8-11(18)12(10)13(22)14-15(19)21-16(23-14)20-9-5-2-1-3-6-9;1-5(4-10-7)3-9-6(2)8/h4,7-9H,1-3,5-6,19H2,(H,20,21);5H,3-4,7H2,1-2H3
InChIKeyOJKQUQXSGBATSU-UHFFFAOYSA-N
MW500.64 g/mol
LogP4.77
Rot. Bonds8

About [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate

[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate (PubChem CID 145140463) has the molecular formula C22H30F2N4O3S2 and a molecular weight of 500.64 g/mol. Its IUPAC name is [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate.

Molecular Properties

Compound Name[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate
PubChem CID145140463
Molecular FormulaC22H30F2N4O3S2
Molecular Weight500.64 g/mol
Exact Mass500.17
IUPAC Name[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate
SMILESCC(=O)OCC(C)CSN.Nc1nc(NC2CCCCC2)sc1C(=O)c1c(F)cccc1F
InChIInChI=1S/C16H17F2N3OS.C6H13NO2S/c17-10-7-4-8-11(18)12(10)13(22)14-15(19)21-16(23-14)20-9-5-2-1-3-6-9;1-5(4-10-7)3-9-6(2)8/h4,7-9H,1-3,5-6,19H2,(H,20,21);5H,3-4,7H2,1-2H3
InChIKeyOJKQUQXSGBATSU-UHFFFAOYSA-N
XLogP4.77
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;3-aminosulfanyl-2,2-dimethylpropan-1-ol
CID 145140423
N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide
CID 122480002
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbothioic S-acid
CID 87955684
4-amino-N-[2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 87064046
[4-amino-2-[(1-ethylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2-ethenyl-6-fluorophenyl)methanone
CID 163786818
N-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]cyclohexyl]-1-(1,2-oxazol-3-yl)methanesulfonamide
CID 122480199
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,4-difluorophenyl)methanone
CID 145140411
[4-amino-2-[[1-[2-(2-piperidin-1-ylethoxy)pyrimidin-5-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 87955326
[4-amino-2-[[1-[[6-[2-(cyclopropylamino)ethoxy]-3-pyridinyl]sulfanyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-methylphenyl)methanone
CID 142935128
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
CID 21307236
[4-amino-2-[[1-[(E,1Z)-1-(sulfanylmethylimino)but-2-en-2-yl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2-fluoro-6-phosphanylphenyl)methanone
CID 142934937
[4-amino-2-[[1-[4-(4-methylimidazol-1-yl)phenyl]sulfonylpiperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 10415371

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate?
The IUPAC name of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate (CID 145140463) is [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate.
What is the SMILES notation for [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate?
The canonical SMILES for [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate is CC(=O)OCC(C)CSN.Nc1nc(NC2CCCCC2)sc1C(=O)c1c(F)cccc1F.
What is the InChIKey of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate?
The InChIKey is OJKQUQXSGBATSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS.C6H13NO2S/c17-10-7-4-8-11(18)12(10)13(22)14-15(19)21-16(23-14)20-9-5-2-1-3-6-9;1-5(4-10-7)3-9-6(2)8/h4,7-9H,1-3,5-6,19H2,(H,20,21);5H,3-4,7H2,1-2H3.
What are the key properties of [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate?
[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate has a molecular weight of 500.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone;(3-aminosulfanyl-2-methylpropyl) acetate is sourced from PubChem (CID 145140463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).