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

C27H33N3OS — CID 58398615

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

4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 58398615) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 58398615
• Molecular Formula: C27H33N3OS
• Molecular Weight: 447.65 g/mol
• Exact Mass: 447.23
• IUPAC Name: 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1Cc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C27H33N3OS/c1-18-7-12-23(29-26(31)19-8-10-22(11-9-19)27(2,3)4)14-21(18)15-25-30-24(17-32-25)20-6-5-13-28-16-20/h5-7,12-14,16-17,19,22H,8-11,15H2,1-4H3,(H,29,31)
• InChIKey: HPZRHYVJQQVJAV-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.65
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide (CID 58398615) is 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1Cc1nc(-c2cccnc2)cs1.

What is the InChIKey of 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is HPZRHYVJQQVJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-18-7-12-23(29-26(31)19-8-10-22(11-9-19)27(2,3)4)14-21(18)15-25-30-24(17-32-25)20-6-5-13-28-16-20/h5-7,12-14,16-17,19,22H,8-11,15H2,1-4H3,(H,29,31).

What are the key properties of 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide?

4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 447.65 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58398615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).