N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide

C23H22N6O3S — CID 58182583

IUPACN-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCCc1cc(NC(=O)c2cnc([C@@H](C)CC(=O)c3ncnc4[nH]c(=O)cnc34)s2)ccc1C
InChIInChI=1S/C23H22N6O3S/c1-4-14-8-15(6-5-12(14)2)28-22(32)17-9-25-23(33-17)13(3)7-16(30)19-20-21(27-11-26-19)29-18(31)10-24-20/h5-6,8-11,13H,4,7H2,1-3H3,(H,28,32)(H,26,27,29,31)/t13-/m0/s1
InChIKeyGKRGVPGLWBOGCQ-ZDUSSCGKSA-N
MW462.54 g/mol
LogP3.67
Rot. Bonds7

About N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide

N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 58182583) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID58182583
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESCCc1cc(NC(=O)c2cnc([C@@H](C)CC(=O)c3ncnc4[nH]c(=O)cnc34)s2)ccc1C
InChIInChI=1S/C23H22N6O3S/c1-4-14-8-15(6-5-12(14)2)28-22(32)17-9-25-23(33-17)13(3)7-16(30)19-20-21(27-11-26-19)29-18(31)10-24-20/h5-6,8-11,13H,4,7H2,1-3H3,(H,28,32)(H,26,27,29,31)/t13-/m0/s1
InChIKeyGKRGVPGLWBOGCQ-ZDUSSCGKSA-N
XLogP3.67
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 149277333
2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148966005
2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153147767
2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153032585
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 58182635
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 161476198
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 159256980
3-amino-N-(3-ethyl-4-methylphenyl)butanamide
CID 120874215
2-[4-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 158317355
azane;N-[1-(5-formyl-1,3-thiazol-2-yl)ethyl]-7-oxo-8H-pteridine-4-carboxamide
CID 143245716
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 146815235
2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 146967534

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide (CID 58182583) is N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide is CCc1cc(NC(=O)c2cnc([C@@H](C)CC(=O)c3ncnc4[nH]c(=O)cnc34)s2)ccc1C.
What is the InChIKey of N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is GKRGVPGLWBOGCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-4-14-8-15(6-5-12(14)2)28-22(32)17-9-25-23(33-17)13(3)7-16(30)19-20-21(27-11-26-19)29-18(31)10-24-20/h5-6,8-11,13H,4,7H2,1-3H3,(H,28,32)(H,26,27,29,31)/t13-/m0/s1.
What are the key properties of N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-methylphenyl)-2-[(2S)-4-oxo-4-(7-oxo-8H-pteridin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58182583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).