N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide

C25H26FN3O3S — CID 1457770

IUPACN-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1
InChIInChI=1S/C25H26FN3O3S/c1-16-23(33-17(2)28-16)25(31)29(21-13-7-6-12-20(21)26)22(18-9-4-3-5-10-18)24(30)27-15-19-11-8-14-32-19/h3-7,9-10,12-13,19,22H,8,11,14-15H2,1-2H3,(H,27,30)/t19-,22+/m0/s1
InChIKeyRRKZDJWCBDRBDE-SIKLNZKXSA-N
MW467.57 g/mol
LogP4.58
Rot. Bonds7

About N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide

N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide (PubChem CID 1457770) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
PubChem CID1457770
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC NameN-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1
InChIInChI=1S/C25H26FN3O3S/c1-16-23(33-17(2)28-16)25(31)29(21-13-7-6-12-20(21)26)22(18-9-4-3-5-10-18)24(30)27-15-19-11-8-14-32-19/h3-7,9-10,12-13,19,22H,8,11,14-15H2,1-2H3,(H,27,30)/t19-,22+/m0/s1
InChIKeyRRKZDJWCBDRBDE-SIKLNZKXSA-N
XLogP4.58
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 3215354
N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315115
N-(3-chloro-4-fluorophenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 1457749
N-(3,4-dimethylphenyl)-2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 3215347
2,4-dimethyl-N-(3-methylphenyl)-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315140
N-(3-methoxyphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315235
N-(3-methoxyphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 25315223
N-[2-(2-fluoro-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 646861
2-(2-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3190230
4-amino-5-N-(2-ethylphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40648882
4-amino-5-N-(2,3-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177470
N-[2-(2,3-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 25317372

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide (CID 1457770) is N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)N(c2ccccc2F)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)s1.
What is the InChIKey of N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RRKZDJWCBDRBDE-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-16-23(33-17(2)28-16)25(31)29(21-13-7-6-12-20(21)26)22(18-9-4-3-5-10-18)24(30)27-15-19-11-8-14-32-19/h3-7,9-10,12-13,19,22H,8,11,14-15H2,1-2H3,(H,27,30)/t19-,22+/m0/s1.
What are the key properties of N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2,4-dimethyl-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1457770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).