4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide

C30H42N2O4S — CID 118186093

IUPAC4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2nc(C(=O)NC3CCS(=O)(=O)CC3)oc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIInChI=1S/C30H42N2O4S/c1-29(2,3)22-17-21(18-23(19-22)30(4)12-13-30)26-25(16-20-8-6-5-7-9-20)36-28(32-26)27(33)31-24-10-14-37(34,35)15-11-24/h17-20,24H,5-16H2,1-4H3,(H,31,33)
InChIKeySAERRBQYRPWUBN-UHFFFAOYSA-N
MW526.74 g/mol
LogP6.12
Rot. Bonds6

About 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide

4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide (PubChem CID 118186093) has the molecular formula C30H42N2O4S and a molecular weight of 526.74 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide.

Molecular Properties

Compound Name4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide
PubChem CID118186093
Molecular FormulaC30H42N2O4S
Molecular Weight526.74 g/mol
Exact Mass526.29
IUPAC Name4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2nc(C(=O)NC3CCS(=O)(=O)CC3)oc2CC2CCCCC2)cc(C2(C)CC2)c1
InChIInChI=1S/C30H42N2O4S/c1-29(2,3)22-17-21(18-23(19-22)30(4)12-13-30)26-25(16-20-8-6-5-7-9-20)36-28(32-26)27(33)31-24-10-14-37(34,35)15-11-24/h17-20,24H,5-16H2,1-4H3,(H,31,33)
InChIKeySAERRBQYRPWUBN-UHFFFAOYSA-N
XLogP6.12
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate
CID 90033688
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118186038
3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]-1-methylcyclobutane-1-carboxylic acid
CID 118185903
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide
CID 118188735
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-[(4-carbamoyloxan-4-yl)methyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118185662
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
CID 146357606
5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole
CID 118160521
5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-oxazole-2-carboxamide;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;4-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 158345366
5-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186007
5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188732
4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185734

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide?
The IUPAC name of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide (CID 118186093) is 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide.
What is the SMILES notation for 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide?
The canonical SMILES for 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide is CC(C)(C)c1cc(-c2nc(C(=O)NC3CCS(=O)(=O)CC3)oc2CC2CCCCC2)cc(C2(C)CC2)c1.
What is the InChIKey of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide?
The InChIKey is SAERRBQYRPWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4S/c1-29(2,3)22-17-21(18-23(19-22)30(4)12-13-30)26-25(16-20-8-6-5-7-9-20)36-28(32-26)27(33)31-24-10-14-37(34,35)15-11-24/h17-20,24H,5-16H2,1-4H3,(H,31,33).
What are the key properties of 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide?
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide has a molecular weight of 526.74 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 118186093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).