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

C17H30N4O4S — CID 662458

IUPACtert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
SMILESCCN(CC)C(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C17H30N4O4S/c1-8-21(9-2)12(22)10-26-16-20-19-14(24-16)13(11(3)4)18-15(23)25-17(5,6)7/h11,13H,8-10H2,1-7H3,(H,18,23)/t13-/m0/s1
InChIKeyRPVYMDFHPBTPRB-ZDUSSCGKSA-N
MW386.52 g/mol
LogP3.25
Rot. Bonds8

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

tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (PubChem CID 662458) has the molecular formula C17H30N4O4S and a molecular weight of 386.52 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
PubChem CID662458
Molecular FormulaC17H30N4O4S
Molecular Weight386.52 g/mol
Exact Mass386.20
IUPAC Nametert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
SMILESCCN(CC)C(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C17H30N4O4S/c1-8-21(9-2)12(22)10-26-16-20-19-14(24-16)13(11(3)4)18-15(23)25-17(5,6)7/h11,13H,8-10H2,1-7H3,(H,18,23)/t13-/m0/s1
InChIKeyRPVYMDFHPBTPRB-ZDUSSCGKSA-N
XLogP3.25
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate (CID 662458) is tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate is CCN(CC)C(=O)CSc1nnc([C@@H](NC(=O)OC(C)(C)C)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]-2-methylpropyl]carbamate?
The InChIKey is RPVYMDFHPBTPRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N4O4S/c1-8-21(9-2)12(22)10-26-16-20-19-14(24-16)13(11(3)4)18-15(23)25-17(5,6)7/h11,13H,8-10H2,1-7H3,(H,18,23)/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]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate has a molecular weight of 386.52 g/mol, XLogP of 3.25, 8 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]-2-methylpropyl]carbamate is sourced from PubChem (CID 662458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).