1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne

C35H46N2O4 — CID 142969066

IUPAC1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne
SMILESC#CC.C=C(C)C.CC(=O)c1ccc(-c2ccc(Nc3nc(C)c(C)o3)cc2)cc1.CC1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C19H18N2O2.C9H16O2.C4H8.C3H4/c1-12-14(3)23-19(20-12)21-18-10-8-17(9-11-18)16-6-4-15(5-7-16)13(2)22;1-7-5-3-2-4-6-8(7)9(10)11;1-4(2)3;1-3-2/h4-11H,1-3H3,(H,20,21);7-8H,2-6H2,1H3,(H,10,11);1H2,2-3H3;1H,2H3/t;7?,8-;;/m.1../s1
InChIKeyUUSGOPCQDXVXTN-UCKYLCRZSA-N
MW558.76 g/mol
LogP9.41
Rot. Bonds5

About 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne

1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne (PubChem CID 142969066) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne.

Molecular Properties

Compound Name1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne
PubChem CID142969066
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
IUPAC Name1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne
SMILESC#CC.C=C(C)C.CC(=O)c1ccc(-c2ccc(Nc3nc(C)c(C)o3)cc2)cc1.CC1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C19H18N2O2.C9H16O2.C4H8.C3H4/c1-12-14(3)23-19(20-12)21-18-10-8-17(9-11-18)16-6-4-15(5-7-16)13(2)22;1-7-5-3-2-4-6-8(7)9(10)11;1-4(2)3;1-3-2/h4-11H,1-3H3,(H,20,21);7-8H,2-6H2,1H3,(H,10,11);1H2,2-3H3;1H,2H3/t;7?,8-;;/m.1../s1
InChIKeyUUSGOPCQDXVXTN-UCKYLCRZSA-N
XLogP9.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-[4-[4-(1,3-benzoxazol-2-ylamino)phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11201134
(2R)-2-[4-[4-[(6-fluoro-1,3-benzoxazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 67359161
2-methylcyclooctane-1-carboxylic acid
CID 21039885
N-[4-(4-acetylanilino)phenyl]cyclohexanecarboxamide
CID 112988197
1-[4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112876052
1-[4-[(4-methyl-6,7-dihydro-1,3-benzoxazol-2-yl)amino]phenyl]ethanone
CID 135291925
N-(4-acetylphenyl)-2-(cyclopropanecarbonylamino)-1,3-oxazole-4-carboxamide
CID 121110555
(2R)-2-[4-[4-[(4-methyl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 88913543
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
1-[4-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564297
1-[4-[[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112880079
bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate
CID 174440183

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne?
The IUPAC name of 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne (CID 142969066) is 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne.
What is the SMILES notation for 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne?
The canonical SMILES for 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne is C#CC.C=C(C)C.CC(=O)c1ccc(-c2ccc(Nc3nc(C)c(C)o3)cc2)cc1.CC1CCCCC[C@H]1C(=O)O.
What is the InChIKey of 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne?
The InChIKey is UUSGOPCQDXVXTN-UCKYLCRZSA-N. The full InChI is InChI=1S/C19H18N2O2.C9H16O2.C4H8.C3H4/c1-12-14(3)23-19(20-12)21-18-10-8-17(9-11-18)16-6-4-15(5-7-16)13(2)22;1-7-5-3-2-4-6-8(7)9(10)11;1-4(2)3;1-3-2/h4-11H,1-3H3,(H,20,21);7-8H,2-6H2,1H3,(H,10,11);1H2,2-3H3;1H,2H3/t;7?,8-;;/m.1../s1.
What are the key properties of 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne?
1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne has a molecular weight of 558.76 g/mol, XLogP of 9.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]phenyl]phenyl]ethanone;(1R)-2-methylcycloheptane-1-carboxylic acid;2-methylprop-1-ene;prop-1-yne is sourced from PubChem (CID 142969066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).