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

C17H30N4O4S2 — CID 665262

IUPACtert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCCN(CC)C(=O)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H30N4O4S2/c1-7-21(8-2)13(22)11-27-16-20-19-14(24-16)12(9-10-26-6)18-15(23)25-17(3,4)5/h12H,7-11H2,1-6H3,(H,18,23)/t12-/m0/s1
InChIKeyOFZVXBHQRSTPJD-LBPRGKRZSA-N
MW418.59 g/mol
LogP3.35
Rot. Bonds10

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

tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (PubChem CID 665262) has the molecular formula C17H30N4O4S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
PubChem CID665262
Molecular FormulaC17H30N4O4S2
Molecular Weight418.59 g/mol
Exact Mass418.17
IUPAC Nametert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCCN(CC)C(=O)CSc1nnc([C@H](CCSC)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C17H30N4O4S2/c1-7-21(8-2)13(22)11-27-16-20-19-14(24-16)12(9-10-26-6)18-15(23)25-17(3,4)5/h12H,7-11H2,1-6H3,(H,18,23)/t12-/m0/s1
InChIKeyOFZVXBHQRSTPJD-LBPRGKRZSA-N
XLogP3.35
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (CID 665262) is tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]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-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is CCN(CC)C(=O)CSc1nnc([C@H](CCSC)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-methylsulfanylpropyl]carbamate?
The InChIKey is OFZVXBHQRSTPJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H30N4O4S2/c1-7-21(8-2)13(22)11-27-16-20-19-14(24-16)12(9-10-26-6)18-15(23)25-17(3,4)5/h12H,7-11H2,1-6H3,(H,18,23)/t12-/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-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate has a molecular weight of 418.59 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 665262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).