tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

C25H31BrN6O3S — CID 164543648

About tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 164543648) has the molecular formula C25H31BrN6O3S and a molecular weight of 575.53 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 164543648
• Molecular Formula: C25H31BrN6O3S
• Molecular Weight: 575.53 g/mol
• Exact Mass: 574.14
• IUPAC Name: tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3nc(Br)cs3)c2)cn1
• InChI: InChI=1S/C25H31BrN6O3S/c1-16-11-32(15-27-16)20-9-17(8-19(10-20)28-22(33)23-30-21(26)14-36-23)12-31-7-5-6-18(13-31)29-24(34)35-25(2,3)4/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,28,33)(H,29,34)/t18-/m0/s1
• InChIKey: UKVLTAIBDXSROY-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (CID 164543648) is tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3nc(Br)cs3)c2)cn1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is UKVLTAIBDXSROY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31BrN6O3S/c1-16-11-32(15-27-16)20-9-17(8-19(10-20)28-22(33)23-30-21(26)14-36-23)12-31-7-5-6-18(13-31)29-24(34)35-25(2,3)4/h8-11,14-15,18H,5-7,12-13H2,1-4H3,(H,28,33)(H,29,34)/t18-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 575.53 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[3-[(4-bromo-1,3-thiazole-2-carbonyl)amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 164543648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).