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

C19H25BrN4O4S2 — CID 4006674

IUPACtert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
InChIInChI=1S/C19H25BrN4O4S2/c1-19(2,3)28-17(26)22-14(9-10-29-4)16-23-24-18(27-16)30-11-15(25)21-13-7-5-12(20)6-8-13/h5-8,14H,9-11H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyDPUALGDKCIYXHO-UHFFFAOYSA-N
MW517.47 g/mol
LogP4.88
Rot. Bonds9

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

tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (PubChem CID 4006674) has the molecular formula C19H25BrN4O4S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
PubChem CID4006674
Molecular FormulaC19H25BrN4O4S2
Molecular Weight517.47 g/mol
Exact Mass516.05
IUPAC Nametert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1
InChIInChI=1S/C19H25BrN4O4S2/c1-19(2,3)28-17(26)22-14(9-10-29-4)16-23-24-18(27-16)30-11-15(25)21-13-7-5-12(20)6-8-13/h5-8,14H,9-11H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyDPUALGDKCIYXHO-UHFFFAOYSA-N
XLogP4.88
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 665153
tert-butyl N-[(1S)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 2044833
tert-butyl N-[1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3714640
tert-butyl N-[1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate;N,N-dimethylformamide
CID 163331626
tert-butyl N-[1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3903544
[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44661787
2-[[5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 666348
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621
methyl 2-[[5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4896272
tert-butyl N-[(1R,2S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506775
tert-butyl N-[(1S)-1-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
CID 7509706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate (CID 4006674) is tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is CSCCC(NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1.
What is the InChIKey of tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
The InChIKey is DPUALGDKCIYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O4S2/c1-19(2,3)28-17(26)22-14(9-10-29-4)16-23-24-18(27-16)30-11-15(25)21-13-7-5-12(20)6-8-13/h5-8,14H,9-11H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate?
tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate has a molecular weight of 517.47 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 4006674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).