5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide

C31H42N4O4S2 — CID 118185671

IUPAC5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C31H42N4O4S2/c1-31(2,3)34-41(37,38)27-14-13-25(23-11-7-8-12-24(23)27)28-26(21-22-9-5-4-6-10-22)33-30(40-28)29(36)32-15-16-35-17-19-39-20-18-35/h7-8,11-14,22,34H,4-6,9-10,15-21H2,1-3H3,(H,32,36)
InChIKeyGKKPHEJEMPOKNF-UHFFFAOYSA-N
MW598.84 g/mol
LogP5.22
Rot. Bonds9

About 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide

5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide (PubChem CID 118185671) has the molecular formula C31H42N4O4S2 and a molecular weight of 598.84 g/mol. Its IUPAC name is 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide
PubChem CID118185671
Molecular FormulaC31H42N4O4S2
Molecular Weight598.84 g/mol
Exact Mass598.26
IUPAC Name5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C31H42N4O4S2/c1-31(2,3)34-41(37,38)27-14-13-25(23-11-7-8-12-24(23)27)28-26(21-22-9-5-4-6-10-22)33-30(40-28)29(36)32-15-16-35-17-19-39-20-18-35/h7-8,11-14,22,34H,4-6,9-10,15-21H2,1-3H3,(H,32,36)
InChIKeyGKKPHEJEMPOKNF-UHFFFAOYSA-N
XLogP5.22
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.84
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide (CID 118185671) is 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCN3CCOCC3)nc2CC2CCCCC2)c2ccccc12.
What is the InChIKey of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is GKKPHEJEMPOKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4S2/c1-31(2,3)34-41(37,38)27-14-13-25(23-11-7-8-12-24(23)27)28-26(21-22-9-5-4-6-10-22)33-30(40-28)29(36)32-15-16-35-17-19-39-20-18-35/h7-8,11-14,22,34H,4-6,9-10,15-21H2,1-3H3,(H,32,36).
What are the key properties of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide?
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 598.84 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).