tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C19H26N4O4S — CID 662879

IUPACtert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C19H26N4O4S/c1-11-8-7-9-12(2)15(11)21-14(24)10-28-18-23-22-16(26-18)13(3)20-17(25)27-19(4,5)6/h7-9,13H,10H2,1-6H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyKELQDTDETJCWCH-ZDUSSCGKSA-N
MW406.51 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 662879) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID662879
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Nametert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C19H26N4O4S/c1-11-8-7-9-12(2)15(11)21-14(24)10-28-18-23-22-16(26-18)13(3)20-17(25)27-19(4,5)6/h7-9,13H,10H2,1-6H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyKELQDTDETJCWCH-ZDUSSCGKSA-N
XLogP4.00
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 662879) is tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is KELQDTDETJCWCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-11-8-7-9-12(2)15(11)21-14(24)10-28-18-23-22-16(26-18)13(3)20-17(25)27-19(4,5)6/h7-9,13H,10H2,1-6H3,(H,20,25)(H,21,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 406.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 662879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).