tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

C15H21N5O5S — CID 3718218

IUPACtert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(C(C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H21N5O5S/c1-7-9(10(21)18-12(22)16-7)6-26-14-20-19-11(24-14)8(2)17-13(23)25-15(3,4)5/h8H,6H2,1-5H3,(H,17,23)(H2,16,18,21,22)
InChIKeyHMYBHNAQUFUJDV-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.63
Rot. Bonds5

About tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate

tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (PubChem CID 3718218) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
PubChem CID3718218
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Nametert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
SMILESCc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(C(C)NC(=O)OC(C)(C)C)o1
InChIInChI=1S/C15H21N5O5S/c1-7-9(10(21)18-12(22)16-7)6-26-14-20-19-11(24-14)8(2)17-13(23)25-15(3,4)5/h8H,6H2,1-5H3,(H,17,23)(H2,16,18,21,22)
InChIKeyHMYBHNAQUFUJDV-UHFFFAOYSA-N
XLogP1.63
TPSA142.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 4681155
5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
CID 52994458
tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3785651
tert-butyl N-[(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 9125174
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9125159
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22694244
tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551
tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92508634
tert-butyl N-[1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 3714640
tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 7481341
tert-butyl N-[(1S)-1-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 2044833
methyl 2-[[5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4896272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate (CID 3718218) is tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc(C(C)NC(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
The InChIKey is HMYBHNAQUFUJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-7-9(10(21)18-12(22)16-7)6-26-14-20-19-11(24-14)8(2)17-13(23)25-15(3,4)5/h8H,6H2,1-5H3,(H,17,23)(H2,16,18,21,22).
What are the key properties of tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate?
tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate has a molecular weight of 383.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 3718218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).