[2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid

C28H43N5O4S2 — CID 137358540

About [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid

[2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid (PubChem CID 137358540) has the molecular formula C28H43N5O4S2 and a molecular weight of 577.82 g/mol. Its IUPAC name is [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid
• PubChem CID: 137358540
• Molecular Formula: C28H43N5O4S2
• Molecular Weight: 577.82 g/mol
• Exact Mass: 577.28
• IUPAC Name: [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid
• SMILES: CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CCC[C@@H](C(=O)N4CCC(NC(=O)O)CC4C(C)(C)C)C3)s2)o1
• InChI: InChI=1S/C28H43N5O4S2/c1-27(2,3)20-13-19(32-26(35)36)10-11-33(20)24(34)17-8-7-9-18(12-17)31-25-30-15-23(39-25)38-16-22-29-14-21(37-22)28(4,5)6/h14-15,17-20,32H,7-13,16H2,1-6H3,(H,30,31)(H,35,36)/t17-,18+,19?,20?/m1/s1
• InChIKey: KSGAJNGWAKNFID-ZMTPEHOPSA-N
• XLogP: 6.36
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.82
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid?

The IUPAC name of [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid (CID 137358540) is [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid is CC(C)(C)c1cnc(CSc2cnc(N[C@H]3CCC[C@@H](C(=O)N4CCC(NC(=O)O)CC4C(C)(C)C)C3)s2)o1.

What is the InChIKey of [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid?

The InChIKey is KSGAJNGWAKNFID-ZMTPEHOPSA-N. The full InChI is InChI=1S/C28H43N5O4S2/c1-27(2,3)20-13-19(32-26(35)36)10-11-33(20)24(34)17-8-7-9-18(12-17)31-25-30-15-23(39-25)38-16-22-29-14-21(37-22)28(4,5)6/h14-15,17-20,32H,7-13,16H2,1-6H3,(H,30,31)(H,35,36)/t17-,18+,19?,20?/m1/s1.

What are the key properties of [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid?

[2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid has a molecular weight of 577.82 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-1-[(1R,3S)-3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 137358540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).