tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate

C30H40FN5O5S — CID 90954575

About tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate

tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate (PubChem CID 90954575) has the molecular formula C30H40FN5O5S and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate
• PubChem CID: 90954575
• Molecular Formula: C30H40FN5O5S
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.27
• IUPAC Name: tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate
• SMILES: CC(=O)c1sc(NC(=O)NC2C(C(=O)N3CCCC(Cc4ccc(F)cc4)C3)CCNC2C(=O)OC(C)(C)C)nc1C
• InChI: InChI=1S/C30H40FN5O5S/c1-17-25(18(2)37)42-29(33-17)35-28(40)34-23-22(12-13-32-24(23)27(39)41-30(3,4)5)26(38)36-14-6-7-20(16-36)15-19-8-10-21(31)11-9-19/h8-11,20,22-24,32H,6-7,12-16H2,1-5H3,(H2,33,34,35,40)
• InChIKey: MSHBFZJXZRLMAT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate?

The IUPAC name of tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate (CID 90954575) is tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate?

The canonical SMILES for tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate is CC(=O)c1sc(NC(=O)NC2C(C(=O)N3CCCC(Cc4ccc(F)cc4)C3)CCNC2C(=O)OC(C)(C)C)nc1C.

What is the InChIKey of tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate?

The InChIKey is MSHBFZJXZRLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O5S/c1-17-25(18(2)37)42-29(33-17)35-28(40)34-23-22(12-13-32-24(23)27(39)41-30(3,4)5)26(38)36-14-6-7-20(16-36)15-19-8-10-21(31)11-9-19/h8-11,20,22-24,32H,6-7,12-16H2,1-5H3,(H2,33,34,35,40).

What are the key properties of tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate?

tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(5-acetyl-4-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 90954575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).