4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide

C31H39N3O3S2 — CID 161022539

IUPAC4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
SMILES[C-]#[N+]C(C)(C)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)CC(C)(C)C)c3ccccc23)s1
InChIInChI=1S/C31H39N3O3S2/c1-30(2,3)20-39(36,37)26-17-16-24(22-14-10-11-15-23(22)26)27-25(18-21-12-8-7-9-13-21)34-29(38-27)28(35)33-19-31(4,5)32-6/h10-11,14-17,21H,7-9,12-13,18-20H2,1-5H3,(H,33,35)
InChIKeyZCECPKCXGRZNGT-UHFFFAOYSA-N
MW565.81 g/mol
LogP7.33
Rot. Bonds8

About 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide

4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 161022539) has the molecular formula C31H39N3O3S2 and a molecular weight of 565.81 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
PubChem CID161022539
Molecular FormulaC31H39N3O3S2
Molecular Weight565.81 g/mol
Exact Mass565.24
IUPAC Name4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
SMILES[C-]#[N+]C(C)(C)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)CC(C)(C)C)c3ccccc23)s1
InChIInChI=1S/C31H39N3O3S2/c1-30(2,3)20-39(36,37)26-17-16-24(22-14-10-11-15-23(22)26)27-25(18-21-12-8-7-9-13-21)34-29(38-27)28(35)33-19-31(4,5)32-6/h10-11,14-17,21H,7-9,12-13,18-20H2,1-5H3,(H,33,35)
InChIKeyZCECPKCXGRZNGT-UHFFFAOYSA-N
XLogP7.33
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(cyclobutylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185651
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 118185640
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-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
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
4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185887
4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185734
1-[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 118185706
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
3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185638
5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 72549408

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 161022539) is 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide is [C-]#[N+]C(C)(C)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)CC(C)(C)C)c3ccccc23)s1.
What is the InChIKey of 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide?
The InChIKey is ZCECPKCXGRZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S2/c1-30(2,3)20-39(36,37)26-17-16-24(22-14-10-11-15-23(22)26)27-25(18-21-12-8-7-9-13-21)34-29(38-27)28(35)33-19-31(4,5)32-6/h10-11,14-17,21H,7-9,12-13,18-20H2,1-5H3,(H,33,35).
What are the key properties of 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide?
4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 565.81 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 161022539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).