tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

C22H32N4O4S — CID 7061858

About tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (PubChem CID 7061858) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• PubChem CID: 7061858
• Molecular Formula: C22H32N4O4S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.21
• IUPAC Name: tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• SMILES: CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cc(C)ccc2C)o1
• InChI: InChI=1S/C22H32N4O4S/c1-8-14(3)18(24-20(28)30-22(5,6)7)19-25-26-21(29-19)31-12-17(27)23-16-11-13(2)9-10-15(16)4/h9-11,14,18H,8,12H2,1-7H3,(H,23,27)(H,24,28)/t14-,18+/m1/s1
• InChIKey: MVMDECIMXWXGAN-KDOFPFPSSA-N
• XLogP: 5.03
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (CID 7061858) is tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2cc(C)ccc2C)o1.

What is the InChIKey of tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The InChIKey is MVMDECIMXWXGAN-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-8-14(3)18(24-20(28)30-22(5,6)7)19-25-26-21(29-19)31-12-17(27)23-16-11-13(2)9-10-15(16)4/h9-11,14,18H,8,12H2,1-7H3,(H,23,27)(H,24,28)/t14-,18+/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate has a molecular weight of 448.59 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 7061858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).