3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole

C16H19N5OS — CID 134078723

IUPAC3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2CN(Cc3ccc(C)s3)Cc3ccnn3C2)n1
InChIInChI=1S/C16H19N5OS/c1-11-3-4-15(23-11)10-20-7-13(16-18-12(2)19-22-16)8-21-14(9-20)5-6-17-21/h3-6,13H,7-10H2,1-2H3
InChIKeyIXXJCOSVPSPONM-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.74
Rot. Bonds3

About 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole

3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole (PubChem CID 134078723) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole
PubChem CID134078723
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2CN(Cc3ccc(C)s3)Cc3ccnn3C2)n1
InChIInChI=1S/C16H19N5OS/c1-11-3-4-15(23-11)10-20-7-13(16-18-12(2)19-22-16)8-21-14(9-20)5-6-17-21/h3-6,13H,7-10H2,1-2H3
InChIKeyIXXJCOSVPSPONM-UHFFFAOYSA-N
XLogP2.74
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-methyl-5-[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole
CID 131652919
(7S)-5-[(5-methylthiophen-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 97381879
5-[1-[(5-bromothiophen-2-yl)methyl]azetidin-3-yl]-3-methyl-1,2,4-oxadiazole;oxalic acid
CID 71783891
5-[(2R,4R)-4-methoxy-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 128966405
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155848599
2-methoxy-N-[[(7S)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]acetamide
CID 124814050
3-methyl-5-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 128983203
3-methyl-5-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 122152728
N-[2-[(7S)-5-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]furan-2-carboxamide
CID 124812217
2-(2-hydroxyphenyl)-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 146091266
4-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 71220628
(5S)-7-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 124813674

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole (CID 134078723) is 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole is Cc1noc(C2CN(Cc3ccc(C)s3)Cc3ccnn3C2)n1.
What is the InChIKey of 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole?
The InChIKey is IXXJCOSVPSPONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11-3-4-15(23-11)10-20-7-13(16-18-12(2)19-22-16)8-21-14(9-20)5-6-17-21/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole?
3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole has a molecular weight of 329.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 134078723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).