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

C18H32N4O4S — CID 7509706

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

tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate (PubChem CID 7509706) has the molecular formula C18H32N4O4S and a molecular weight of 400.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
• PubChem CID: 7509706
• Molecular Formula: C18H32N4O4S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.21
• IUPAC Name: tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
• SMILES: CCN(CC)C(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C18H32N4O4S/c1-8-22(9-2)14(23)11-27-17-21-20-15(25-17)13(10-12(3)4)19-16(24)26-18(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,24)/t13-/m0/s1
• InChIKey: BRSWYTFYRATSIK-ZDUSSCGKSA-N
• XLogP: 3.64
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate (CID 7509706) is tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate is CCN(CC)C(=O)CSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1.

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

The InChIKey is BRSWYTFYRATSIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H32N4O4S/c1-8-22(9-2)14(23)11-27-17-21-20-15(25-17)13(10-12(3)4)19-16(24)26-18(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,24)/t13-/m0/s1.

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

tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate has a molecular weight of 400.55 g/mol, XLogP of 3.64, 9 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-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 7509706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).