4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide

C29H36N2O4S2 — CID 118185734

IUPAC4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C29H36N2O4S2/c1-29(2,33)24-13-12-23(21-10-6-7-11-22(21)24)26-25(18-19-8-4-3-5-9-19)31-28(36-26)27(32)30-20-14-16-37(34,35)17-15-20/h6-7,10-13,19-20,33H,3-5,8-9,14-18H2,1-2H3,(H,30,32)
InChIKeySUBNBNURHSQFBO-UHFFFAOYSA-N
MW540.75 g/mol
LogP5.62
Rot. Bonds6

About 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide

4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide (PubChem CID 118185734) has the molecular formula C29H36N2O4S2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
PubChem CID118185734
Molecular FormulaC29H36N2O4S2
Molecular Weight540.75 g/mol
Exact Mass540.21
IUPAC Name4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C29H36N2O4S2/c1-29(2,33)24-13-12-23(21-10-6-7-11-22(21)24)26-25(18-19-8-4-3-5-9-19)31-28(36-26)27(32)30-20-14-16-37(34,35)17-15-20/h6-7,10-13,19-20,33H,3-5,8-9,14-18H2,1-2H3,(H,30,32)
InChIKeySUBNBNURHSQFBO-UHFFFAOYSA-N
XLogP5.62
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide
CID 118188708
5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118185771
5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
4-(cyclobutylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185651
3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185958
N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
CID 118185745
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
4-[[4-(cyclobutylmethyl)-5-[4-(1,1,1-trifluoropropan-2-ylsulfamoyl)naphthalen-1-yl]-1,3-thiazole-2-carbonyl]amino]-1-methylpyrrolidine-2-carboxylic acid
CID 123876772
5-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185851
4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185878
5-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186007

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide (CID 118185734) is 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide is CC(C)(O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CCCCC2)c2ccccc12.
What is the InChIKey of 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is SUBNBNURHSQFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S2/c1-29(2,33)24-13-12-23(21-10-6-7-11-22(21)24)26-25(18-19-8-4-3-5-9-19)31-28(36-26)27(32)30-20-14-16-37(34,35)17-15-20/h6-7,10-13,19-20,33H,3-5,8-9,14-18H2,1-2H3,(H,30,32).
What are the key properties of 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide?
4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).