5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide

C34H40N4O3S — CID 155130742

About 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide

5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 155130742) has the molecular formula C34H40N4O3S and a molecular weight of 584.79 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide
• PubChem CID: 155130742
• Molecular Formula: C34H40N4O3S
• Molecular Weight: 584.79 g/mol
• Exact Mass: 584.28
• IUPAC Name: 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C=O)NC(=O)c4ncc(C(C)(C)C)s4)cc3)nc2)cc1
• InChI: InChI=1S/C34H40N4O3S/c1-5-6-7-8-9-18-41-29-16-14-25(15-17-29)27-20-35-31(36-21-27)26-12-10-24(11-13-26)19-28(23-39)38-32(40)33-37-22-30(42-33)34(2,3)4/h10-17,20-23,28H,5-9,18-19H2,1-4H3,(H,38,40)
• InChIKey: VGMCJLGRVZPCPW-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.79
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide (CID 155130742) is 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(C=O)NC(=O)c4ncc(C(C)(C)C)s4)cc3)nc2)cc1.

What is the InChIKey of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide?

The InChIKey is VGMCJLGRVZPCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3S/c1-5-6-7-8-9-18-41-29-16-14-25(15-17-29)27-20-35-31(36-21-27)26-12-10-24(11-13-26)19-28(23-39)38-32(40)33-37-22-30(42-33)34(2,3)4/h10-17,20-23,28H,5-9,18-19H2,1-4H3,(H,38,40).

What are the key properties of 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide?

5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 584.79 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[1-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-3-oxopropan-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 155130742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).