3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C29H35N3O5S2 — CID 118186116

IUPAC3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2C2CCCCC2)c2ccccc12
InChIInChI=1S/C29H35N3O5S2/c1-29(2,3)32-39(36,37)23-14-13-22(20-11-7-8-12-21(20)23)25-24(17-9-5-4-6-10-17)31-27(38-25)26(33)30-19-15-18(16-19)28(34)35/h7-8,11-14,17-19,32H,4-6,9-10,15-16H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyJWWRMAZPNWAWCD-UHFFFAOYSA-N
MW569.75 g/mol
LogP5.68
Rot. Bonds7

About 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118186116) has the molecular formula C29H35N3O5S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID118186116
Molecular FormulaC29H35N3O5S2
Molecular Weight569.75 g/mol
Exact Mass569.20
IUPAC Name3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2C2CCCCC2)c2ccccc12
InChIInChI=1S/C29H35N3O5S2/c1-29(2,3)32-39(36,37)23-14-13-22(20-11-7-8-12-21(20)23)25-24(17-9-5-4-6-10-17)31-27(38-25)26(33)30-19-15-18(16-19)28(34)35/h7-8,11-14,17-19,32H,4-6,9-10,15-16H2,1-3H3,(H,30,33)(H,34,35)
InChIKeyJWWRMAZPNWAWCD-UHFFFAOYSA-N
XLogP5.68
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118186116) is 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2C2CCCCC2)c2ccccc12.
What is the InChIKey of 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is JWWRMAZPNWAWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c1-29(2,3)32-39(36,37)23-14-13-22(20-11-7-8-12-21(20)23)25-24(17-9-5-4-6-10-17)31-27(38-25)26(33)30-19-15-18(16-19)28(34)35/h7-8,11-14,17-19,32H,4-6,9-10,15-16H2,1-3H3,(H,30,33)(H,34,35).
What are the key properties of 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 569.75 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).