5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide

C37H50N4O2S — CID 135264572

About 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide (PubChem CID 135264572) has the molecular formula C37H50N4O2S and a molecular weight of 614.90 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide
• PubChem CID: 135264572
• Molecular Formula: C37H50N4O2S
• Molecular Weight: 614.90 g/mol
• Exact Mass: 614.37
• IUPAC Name: 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide
• SMILES: CCCC1CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(C)=O)cc4)nc3)CC2)CC1
• InChI: InChI=1S/C37H50N4O2S/c1-6-7-26-8-12-28(13-9-26)29-18-20-41(21-19-29)31-23-38-35(39-24-31)30-14-10-27(11-15-30)22-32(25(2)42)40-36(43)33-16-17-34(44-33)37(3,4)5/h10-11,14-17,23-24,26,28-29,32H,6-9,12-13,18-22H2,1-5H3,(H,40,43)/t26?,28?,32-/m0/s1
• InChIKey: UNTMTIOBDWBUKI-NPBLMPEASA-N
• XLogP: 8.26
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.90
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide (CID 135264572) is 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide is CCCC1CCC(C2CCN(c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(C)=O)cc4)nc3)CC2)CC1.

What is the InChIKey of 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide?

The InChIKey is UNTMTIOBDWBUKI-NPBLMPEASA-N. The full InChI is InChI=1S/C37H50N4O2S/c1-6-7-26-8-12-28(13-9-26)29-18-20-41(21-19-29)31-23-38-35(39-24-31)30-14-10-27(11-15-30)22-32(25(2)42)40-36(43)33-16-17-34(44-33)37(3,4)5/h10-11,14-17,23-24,26,28-29,32H,6-9,12-13,18-22H2,1-5H3,(H,40,43)/t26?,28?,32-/m0/s1.

What are the key properties of 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide?

5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide has a molecular weight of 614.90 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(2S)-3-oxo-1-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]butan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135264572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).