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

C27H31N3O3S — CID 25315115

IUPACN-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1
InChIInChI=1S/C27H31N3O3S/c1-17-12-13-18(2)23(15-17)30(27(32)25-19(3)29-20(4)34-25)24(21-9-6-5-7-10-21)26(31)28-16-22-11-8-14-33-22/h5-7,9-10,12-13,15,22,24H,8,11,14,16H2,1-4H3,(H,28,31)/t22-,24-/m0/s1
InChIKeyPOECRGYWSPIDBT-UPVQGACJSA-N
MW477.63 g/mol
LogP5.06
Rot. Bonds7

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

N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25315115) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
PubChem CID25315115
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1
InChIInChI=1S/C27H31N3O3S/c1-17-12-13-18(2)23(15-17)30(27(32)25-19(3)29-20(4)34-25)24(21-9-6-5-7-10-21)26(31)28-16-22-11-8-14-33-22/h5-7,9-10,12-13,15,22,24H,8,11,14,16H2,1-4H3,(H,28,31)/t22-,24-/m0/s1
InChIKeyPOECRGYWSPIDBT-UPVQGACJSA-N
XLogP5.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3,4-dimethylphenyl)-2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 3215347
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
N-(4-fluorophenyl)-2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 3215354
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-(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
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177472
4-amino-3-N-cyclohexyl-5-N-(2,5-dimethylphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-4-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3182416
4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094869
N-[2-(2,4-dimethyl-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-phenylethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
CID 3215866
4-amino-5-N-(2,5-dimethylphenyl)-5-N-[(1R)-1-(5-methylfuran-2-yl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25457948

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 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) is N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide is Cc1ccc(C)c(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is POECRGYWSPIDBT-UPVQGACJSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-17-12-13-18(2)23(15-17)30(27(32)25-19(3)29-20(4)34-25)24(21-9-6-5-7-10-21)26(31)28-16-22-11-8-14-33-22/h5-7,9-10,12-13,15,22,24H,8,11,14,16H2,1-4H3,(H,28,31)/t22-,24-/m0/s1.
What are the key properties of N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide?
N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2,4-dimethyl-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25315115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).