tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate

C26H36BrN5O5S — CID 66807308

About tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate

tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate (PubChem CID 66807308) has the molecular formula C26H36BrN5O5S and a molecular weight of 610.58 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate
• PubChem CID: 66807308
• Molecular Formula: C26H36BrN5O5S
• Molecular Weight: 610.58 g/mol
• Exact Mass: 609.16
• IUPAC Name: tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCN(c2ccc(NC(=O)OC(C)(C)C)cc2NC(=O)c2csc(Br)n2)CC1
• InChI: InChI=1S/C26H36BrN5O5S/c1-25(2,3)36-23(34)28-14-16-9-11-32(12-10-16)20-8-7-17(29-24(35)37-26(4,5)6)13-18(20)30-21(33)19-15-38-22(27)31-19/h7-8,13,15-16H,9-12,14H2,1-6H3,(H,28,34)(H,29,35)(H,30,33)
• InChIKey: BJMXUOQXBCYTJI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate (CID 66807308) is tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ccc(NC(=O)OC(C)(C)C)cc2NC(=O)c2csc(Br)n2)CC1.

What is the InChIKey of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate?

The InChIKey is BJMXUOQXBCYTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN5O5S/c1-25(2,3)36-23(34)28-14-16-9-11-32(12-10-16)20-8-7-17(29-24(35)37-26(4,5)6)13-18(20)30-21(33)19-15-38-22(27)31-19/h7-8,13,15-16H,9-12,14H2,1-6H3,(H,28,34)(H,29,35)(H,30,33).

What are the key properties of tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate?

tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate has a molecular weight of 610.58 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 66807308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).