5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide

C23H33N3OS — CID 44535221

IUPAC5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc(CNC3CCC(N)CC3)s2)cc1
InChIInChI=1S/C23H33N3OS/c1-23(2,3)17-6-4-16(5-7-17)14-26-22(27)21-13-12-20(28-21)15-25-19-10-8-18(24)9-11-19/h4-7,12-13,18-19,25H,8-11,14-15,24H2,1-3H3,(H,26,27)
InChIKeyGQEAZJHPTKSOCK-UHFFFAOYSA-N
MW399.60 g/mol
LogP4.34
Rot. Bonds6

About 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide

5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 44535221) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide
PubChem CID44535221
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)c2ccc(CNC3CCC(N)CC3)s2)cc1
InChIInChI=1S/C23H33N3OS/c1-23(2,3)17-6-4-16(5-7-17)14-26-22(27)21-13-12-20(28-21)15-25-19-10-8-18(24)9-11-19/h4-7,12-13,18-19,25H,8-11,14-15,24H2,1-3H3,(H,26,27)
InChIKeyGQEAZJHPTKSOCK-UHFFFAOYSA-N
XLogP4.34
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide (CID 44535221) is 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide is CC(C)(C)c1ccc(CNC(=O)c2ccc(CNC3CCC(N)CC3)s2)cc1.
What is the InChIKey of 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is GQEAZJHPTKSOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-23(2,3)17-6-4-16(5-7-17)14-26-22(27)21-13-12-20(28-21)15-25-19-10-8-18(24)9-11-19/h4-7,12-13,18-19,25H,8-11,14-15,24H2,1-3H3,(H,26,27).
What are the key properties of 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide?
5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 399.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-aminocyclohexyl)amino]methyl]-N-[(4-tert-butylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 44535221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).