tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate

C20H21N3O4S — CID 162738707

About tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate (PubChem CID 162738707) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
• PubChem CID: 162738707
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
• SMILES: Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)s3)cc21
• InChI: InChI=1S/C20H21N3O4S/c1-20(2,3)27-18(24)22-13(11-21)10-14-6-8-17(28-14)12-5-7-16-15(9-12)23(4)19(25)26-16/h5-9,13H,10H2,1-4H3,(H,22,24)/t13-/m0/s1
• InChIKey: JAIOXYZBCSBJPQ-ZDUSSCGKSA-N
• XLogP: 3.82
• TPSA: 97.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate (CID 162738707) is tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)OC(C)(C)C)s3)cc21.

What is the InChIKey of tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate?

The InChIKey is JAIOXYZBCSBJPQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-20(2,3)27-18(24)22-13(11-21)10-14-6-8-17(28-14)12-5-7-16-15(9-12)23(4)19(25)26-16/h5-9,13H,10H2,1-4H3,(H,22,24)/t13-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate?

tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate has a molecular weight of 399.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate is sourced from PubChem (CID 162738707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).