4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

C21H28N2O3S2 — CID 9246533

IUPAC4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)CC1
InChIInChI=1S/C21H28N2O3S2/c1-21(2,3)16-9-5-15(6-10-16)19(24)23-20-22-18(13-27-20)14-7-11-17(12-8-14)28(4,25)26/h7-8,11-13,15-16H,5-6,9-10H2,1-4H3,(H,22,23,24)
InChIKeyAZDRPCPTXHHGNY-UHFFFAOYSA-N
MW420.60 g/mol
LogP5.00
Rot. Bonds4

About 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide

4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 9246533) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID9246533
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)CC1
InChIInChI=1S/C21H28N2O3S2/c1-21(2,3)16-9-5-15(6-10-16)19(24)23-20-22-18(13-27-20)14-7-11-17(12-8-14)28(4,25)26/h7-8,11-13,15-16H,5-6,9-10H2,1-4H3,(H,22,23,24)
InChIKeyAZDRPCPTXHHGNY-UHFFFAOYSA-N
XLogP5.00
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 9246518
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 9246504
N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 70680665
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932
N-[4-[4-(diethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 70680664
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828561
2-chloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 9246487
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87405721
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 41189986
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1225742
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 7733333
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-4-tert-butylcyclohexane-1-carboxamide
CID 64556065

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide (CID 9246533) is 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is CC(C)(C)C1CCC(C(=O)Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)CC1.
What is the InChIKey of 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is AZDRPCPTXHHGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-21(2,3)16-9-5-15(6-10-16)19(24)23-20-22-18(13-27-20)14-7-11-17(12-8-14)28(4,25)26/h7-8,11-13,15-16H,5-6,9-10H2,1-4H3,(H,22,23,24).
What are the key properties of 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide?
4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 9246533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).