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

C21H30N4O4S2 — CID 665232

IUPACtert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1
InChIInChI=1S/C21H30N4O4S2/c1-13-7-8-15(14(2)11-13)22-17(26)12-31-20-25-24-18(28-20)16(9-10-30-6)23-19(27)29-21(3,4)5/h7-8,11,16H,9-10,12H2,1-6H3,(H,22,26)(H,23,27)/t16-/m0/s1
InChIKeyIACSQSPSVDZSPB-INIZCTEOSA-N
MW466.63 g/mol
LogP4.74
Rot. Bonds9

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

tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (PubChem CID 665232) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
PubChem CID665232
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC Nametert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1
InChIInChI=1S/C21H30N4O4S2/c1-13-7-8-15(14(2)11-13)22-17(26)12-31-20-25-24-18(28-20)16(9-10-30-6)23-19(27)29-21(3,4)5/h7-8,11,16H,9-10,12H2,1-6H3,(H,22,26)(H,23,27)/t16-/m0/s1
InChIKeyIACSQSPSVDZSPB-INIZCTEOSA-N
XLogP4.74
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (CID 665232) is tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(C)cc2C)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The InChIKey is IACSQSPSVDZSPB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-13-7-8-15(14(2)11-13)22-17(26)12-31-20-25-24-18(28-20)16(9-10-30-6)23-19(27)29-21(3,4)5/h7-8,11,16H,9-10,12H2,1-6H3,(H,22,26)(H,23,27)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate has a molecular weight of 466.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 665232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).