2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide

C21H18N4O3S — CID 102223928

IUPAC2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc([C@H](Cc2ccc(O)cc2)Nc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C21H18N4O3S/c22-19(27)17-11-28-20(23-17)16(10-13-6-8-15(26)9-7-13)24-21-25-18(12-29-21)14-4-2-1-3-5-14/h1-9,11-12,16,26H,10H2,(H2,22,27)(H,24,25)/t16-/m0/s1
InChIKeyDOYKXMQTILMOOK-INIZCTEOSA-N
MW406.47 g/mol
LogP4.00
Rot. Bonds7

About 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide

2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 102223928) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID102223928
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc([C@H](Cc2ccc(O)cc2)Nc2nc(-c3ccccc3)cs2)n1
InChIInChI=1S/C21H18N4O3S/c22-19(27)17-11-28-20(23-17)16(10-13-6-8-15(26)9-7-13)24-21-25-18(12-29-21)14-4-2-1-3-5-14/h1-9,11-12,16,26H,10H2,(H2,22,27)(H,24,25)/t16-/m0/s1
InChIKeyDOYKXMQTILMOOK-INIZCTEOSA-N
XLogP4.00
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide
CID 102223930
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CID 86606580
2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 133371204
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
[[(4-phenyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992029
N-[(2S)-1-oxo-3-phenyl-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]furan-2-carboxamide
CID 41097129
[4-[2-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl] sulfamate
CID 174573663
4-hydroxy-N-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 133371352
3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 130234909
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
CID 130234908
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide (CID 102223928) is 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide is NC(=O)c1coc([C@H](Cc2ccc(O)cc2)Nc2nc(-c3ccccc3)cs2)n1.
What is the InChIKey of 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DOYKXMQTILMOOK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N4O3S/c22-19(27)17-11-28-20(23-17)16(10-13-6-8-15(26)9-7-13)24-21-25-18(12-29-21)14-4-2-1-3-5-14/h1-9,11-12,16,26H,10H2,(H2,22,27)(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide?
2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 102223928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).