(2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one

C23H23ClFN3O2S — CID 93307104

IUPAC(2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H23ClFN3O2S/c1-2-21(22(29)27-11-13-30-14-12-27)28(19-9-5-17(24)6-10-19)23-26-20(15-31-23)16-3-7-18(25)8-4-16/h3-10,15,21H,2,11-14H2,1H3/t21-/m0/s1
InChIKeyWXSQZFGIGMQNEU-NRFANRHFSA-N
MW459.97 g/mol
LogP5.38
Rot. Bonds6

About (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one

(2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one (PubChem CID 93307104) has the molecular formula C23H23ClFN3O2S and a molecular weight of 459.97 g/mol. Its IUPAC name is (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one
PubChem CID93307104
Molecular FormulaC23H23ClFN3O2S
Molecular Weight459.97 g/mol
Exact Mass459.12
IUPAC Name(2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one
SMILESCC[C@@H](C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C23H23ClFN3O2S/c1-2-21(22(29)27-11-13-30-14-12-27)28(19-9-5-17(24)6-10-19)23-26-20(15-31-23)16-3-7-18(25)8-4-16/h3-10,15,21H,2,11-14H2,1H3/t21-/m0/s1
InChIKeyWXSQZFGIGMQNEU-NRFANRHFSA-N
XLogP5.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-N-cyclopropylbutanamide
CID 83281524
(2R)-2-(N-(4-tert-butyl-1,3-thiazol-2-yl)-4-methoxyanilino)-1-morpholin-4-ylbutan-1-one
CID 93307130
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 857450
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-ethyl-2-fluorobenzamide
CID 1175983
2-[1-(4-fluorophenyl)propylamino]-1-morpholin-4-ylbutan-1-one
CID 84588764
N-[(2R)-butan-2-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 2591188
N-[(2S)-butan-2-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 2591185
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(4-oxo-1,3-thiazolidin-3-yl)-N-phenylacetamide
CID 9111681
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-methylcyclohexanecarboxamide
CID 1175967
2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16644546
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1176010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one?
The IUPAC name of (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one (CID 93307104) is (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one is CC[C@@H](C(=O)N1CCOCC1)N(c1ccc(Cl)cc1)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one?
The InChIKey is WXSQZFGIGMQNEU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23ClFN3O2S/c1-2-21(22(29)27-11-13-30-14-12-27)28(19-9-5-17(24)6-10-19)23-26-20(15-31-23)16-3-7-18(25)8-4-16/h3-10,15,21H,2,11-14H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one?
(2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one has a molecular weight of 459.97 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]anilino)-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 93307104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).