5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid

C25H36N4O3S — CID 66613194

IUPAC5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(n3ccnn3)CC2)CC1
InChIInChI=1S/C25H36N4O3S/c1-16-5-7-17(8-6-16)23(30)29(19-11-9-18(10-12-19)28-14-13-26-27-28)20-15-21(25(2,3)4)33-22(20)24(31)32/h13-19H,5-12H2,1-4H3,(H,31,32)
InChIKeyGHZKKDBXMKJVPO-UHFFFAOYSA-N
MW472.66 g/mol
LogP5.68
Rot. Bonds5

About 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid

5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid (PubChem CID 66613194) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
PubChem CID66613194
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(n3ccnn3)CC2)CC1
InChIInChI=1S/C25H36N4O3S/c1-16-5-7-17(8-6-16)23(30)29(19-11-9-18(10-12-19)28-14-13-26-27-28)20-15-21(25(2,3)4)33-22(20)24(31)32/h13-19H,5-12H2,1-4H3,(H,31,32)
InChIKeyGHZKKDBXMKJVPO-UHFFFAOYSA-N
XLogP5.68
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid (CID 66613194) is 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C(C)(C)C)sc2C(=O)O)C2CCC(n3ccnn3)CC2)CC1.
What is the InChIKey of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?
The InChIKey is GHZKKDBXMKJVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-16-5-7-17(8-6-16)23(30)29(19-11-9-18(10-12-19)28-14-13-26-27-28)20-15-21(25(2,3)4)33-22(20)24(31)32/h13-19H,5-12H2,1-4H3,(H,31,32).
What are the key properties of 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid?
5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid has a molecular weight of 472.66 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 66613194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).