tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate

C29H39N5O5S — CID 159009703

IUPACtert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate
SMILESCc1ncc(-c2ccc(SC(C)C)cc2)nc1-c1nnc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)o1.O.O.[H][H]
InChIInChI=1S/C29H33N5O3S.2H2O.H2/c1-17(2)38-23-13-11-20(12-14-23)24-16-30-19(4)25(32-24)27-34-33-26(36-27)22-10-8-9-21(15-22)18(3)31-28(35)37-29(5,6)7;;;/h8-18H,1-7H3,(H,31,35);2*1H2;1H
InChIKeyRWTCFLJCXWGAKR-UHFFFAOYSA-N
MW569.73 g/mol
LogP5.85
Rot. Bonds7

About tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate

tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate (PubChem CID 159009703) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate
PubChem CID159009703
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Nametert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate
SMILESCc1ncc(-c2ccc(SC(C)C)cc2)nc1-c1nnc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)o1.O.O.[H][H]
InChIInChI=1S/C29H33N5O3S.2H2O.H2/c1-17(2)38-23-13-11-20(12-14-23)24-16-30-19(4)25(32-24)27-34-33-26(36-27)22-10-8-9-21(15-22)18(3)31-28(35)37-29(5,6)7;;;/h8-18H,1-7H3,(H,31,35);2*1H2;1H
InChIKeyRWTCFLJCXWGAKR-UHFFFAOYSA-N
XLogP5.85
TPSA166.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate with MolForge

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Related Compounds

N,N-dimethyl-4-[5-methyl-6-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]benzamide;molecular hydrogen
CID 158225404
5-[6-[5-[3-[(tert-butylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;molecular hydrogen
CID 158392426
N-[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]acetamide;molecular hydrogen
CID 161451115
(1S)-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine
CID 147454838
1-[3-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethanone;molecular hydrogen
CID 161223720
2-[3-methyl-6-(4-methylsulfonylphenyl)pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen
CID 158428005
3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoic acid
CID 123194138
4-[5-amino-6-[5-[3-(1-hydroxyethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
CID 59472074
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
[4-[5-methyl-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]-[3-(trifluoromethyl)piperazin-1-yl]methanone;molecular hydrogen
CID 159643070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate?
The IUPAC name of tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate (CID 159009703) is tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate.
What is the SMILES notation for tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate?
The canonical SMILES for tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate is Cc1ncc(-c2ccc(SC(C)C)cc2)nc1-c1nnc(-c2cccc(C(C)NC(=O)OC(C)(C)C)c2)o1.O.O.[H][H].
What is the InChIKey of tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate?
The InChIKey is RWTCFLJCXWGAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S.2H2O.H2/c1-17(2)38-23-13-11-20(12-14-23)24-16-30-19(4)25(32-24)27-34-33-26(36-27)22-10-8-9-21(15-22)18(3)31-28(35)37-29(5,6)7;;;/h8-18H,1-7H3,(H,31,35);2*1H2;1H.
What are the key properties of tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate?
tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate has a molecular weight of 569.73 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfanylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]carbamate;molecular hydrogen;dihydrate is sourced from PubChem (CID 159009703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).