tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C29H36N4O6S — CID 76700726

About tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 76700726) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 76700726
• Molecular Formula: C29H36N4O6S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.24
• IUPAC Name: tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(-c2ccc3c(c2)sc(=O)n3CCO)cc1)C(N)=O
• InChI: InChI=1S/C29H36N4O6S/c1-29(2,3)39-27(37)32-13-5-4-6-23(32)26(36)31-21(25(30)35)16-18-7-9-19(10-8-18)20-11-12-22-24(17-20)40-28(38)33(22)14-15-34/h7-12,17,21,23,34H,4-6,13-16H2,1-3H3,(H2,30,35)(H,31,36)
• InChIKey: IYBVFANLNJKAFC-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 143.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 76700726) is tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C(=O)NC(Cc1ccc(-c2ccc3c(c2)sc(=O)n3CCO)cc1)C(N)=O.

What is the InChIKey of tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is IYBVFANLNJKAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-29(2,3)39-27(37)32-13-5-4-6-23(32)26(36)31-21(25(30)35)16-18-7-9-19(10-8-18)20-11-12-22-24(17-20)40-28(38)33(22)14-15-34/h7-12,17,21,23,34H,4-6,13-16H2,1-3H3,(H2,30,35)(H,31,36).

What are the key properties of tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-amino-3-[4-[3-(2-hydroxyethyl)-2-oxo-1,3-benzothiazol-6-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 76700726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).