N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide

C27H31FN4O3S — CID 69088428

IUPACN-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCSCC3)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1
InChIInChI=1S/C27H31FN4O3S/c1-17-5-6-20(14-22(17)23-15-24(35-31-23)26(34)29-16-27(2,3)4)30-25(33)18-11-19(28)13-21(12-18)32-7-9-36-10-8-32/h5-6,11-15H,7-10,16H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyLLPMJKQAPBPABV-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.37
Rot. Bonds6

About N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide

N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide (PubChem CID 69088428) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
PubChem CID69088428
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC NameN-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCSCC3)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1
InChIInChI=1S/C27H31FN4O3S/c1-17-5-6-20(14-22(17)23-15-24(35-31-23)26(34)29-16-27(2,3)4)30-25(33)18-11-19(28)13-21(12-18)32-7-9-36-10-8-32/h5-6,11-15H,7-10,16H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyLLPMJKQAPBPABV-UHFFFAOYSA-N
XLogP5.37
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-piperidin-1-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69032599
3-[5-[[3-(2,6-dimethylmorpholin-4-yl)-5-fluorobenzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 69035045
3-[5-[[3-(1,1-difluoroethyl)-5-(4-methylpiperazin-1-yl)benzoyl]amino]-2-methylphenyl]-N-(2,2-dimethylpropyl)-1,2-oxazole-5-carboxamide
CID 148970635
methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
CID 69032612
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 69031645
N-(2,2-dimethylpropyl)-3-[5-[[3-(2-methoxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide
CID 69033528
3-[5-[(3-fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(4Z,6Z)-octa-2,4,6-trienyl]-1,2-oxazole-5-carboxamide
CID 143497671
N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 143497683
3-[5-[(3-cyano-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylphenyl]-N-cyclohexyl-1,2-oxazole-5-carboxamide
CID 25062531
3-fluoro-N-[4-methyl-3-(oxolan-2-ylmethyl)phenyl]-5-morpholin-4-ylbenzamide
CID 91479903
3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
CID 22594080
3-(4-ethylpiperazin-1-yl)-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90408857

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide (CID 69088428) is N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(F)cc(N3CCSCC3)c2)cc1-c1cc(C(=O)NCC(C)(C)C)on1.
What is the InChIKey of N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is LLPMJKQAPBPABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-17-5-6-20(14-22(17)23-15-24(35-31-23)26(34)29-16-27(2,3)4)30-25(33)18-11-19(28)13-21(12-18)32-7-9-36-10-8-32/h5-6,11-15H,7-10,16H2,1-4H3,(H,29,34)(H,30,33).
What are the key properties of N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide?
N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3-[5-[(3-fluoro-5-thiomorpholin-4-ylbenzoyl)amino]-2-methylphenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 69088428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).