N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate

C26H33N5O3S — CID 158342958

IUPACN-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate
SMILESCc1ncc(-c2ccc(S(=O)C(C)C)cc2)nc1-c1nnc(-c2ccc(CNC3CC3)cc2)o1.O.[H][H].[H][H]
InChIInChI=1S/C26H27N5O2S.H2O.2H2/c1-16(2)34(32)22-12-8-19(9-13-22)23-15-27-17(3)24(29-23)26-31-30-25(33-26)20-6-4-18(5-7-20)14-28-21-10-11-21;;;/h4-9,12-13,15-16,21,28H,10-11,14H2,1-3H3;1H2;2*1H
InChIKeySEICUJMQSNHUBF-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.60
Rot. Bonds8

About N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate

N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate (PubChem CID 158342958) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate.

Molecular Properties

Compound NameN-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate
PubChem CID158342958
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC NameN-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate
SMILESCc1ncc(-c2ccc(S(=O)C(C)C)cc2)nc1-c1nnc(-c2ccc(CNC3CC3)cc2)o1.O.[H][H].[H][H]
InChIInChI=1S/C26H27N5O2S.H2O.2H2/c1-16(2)34(32)22-12-8-19(9-13-22)23-15-27-17(3)24(29-23)26-31-30-25(33-26)20-6-4-18(5-7-20)14-28-21-10-11-21;;;/h4-9,12-13,15-16,21,28H,10-11,14H2,1-3H3;1H2;2*1H
InChIKeySEICUJMQSNHUBF-UHFFFAOYSA-N
XLogP4.60
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate?
The IUPAC name of N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate (CID 158342958) is N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate.
What is the SMILES notation for N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate?
The canonical SMILES for N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate is Cc1ncc(-c2ccc(S(=O)C(C)C)cc2)nc1-c1nnc(-c2ccc(CNC3CC3)cc2)o1.O.[H][H].[H][H].
What is the InChIKey of N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate?
The InChIKey is SEICUJMQSNHUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S.H2O.2H2/c1-16(2)34(32)22-12-8-19(9-13-22)23-15-27-17(3)24(29-23)26-31-30-25(33-26)20-6-4-18(5-7-20)14-28-21-10-11-21;;;/h4-9,12-13,15-16,21,28H,10-11,14H2,1-3H3;1H2;2*1H.
What are the key properties of N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate?
N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate has a molecular weight of 495.65 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate is sourced from PubChem (CID 158342958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).