3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile

C19H16N4OS — CID 136639935

IUPAC3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile
SMILESCc1cc(C#N)ccc1C1SCCNc2onc(-c3ccccn3)c21
InChIInChI=1S/C19H16N4OS/c1-12-10-13(11-20)5-6-14(12)18-16-17(15-4-2-3-7-21-15)23-24-19(16)22-8-9-25-18/h2-7,10,18,22H,8-9H2,1H3
InChIKeyYRCQHRYWSVLGEL-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.16
Rot. Bonds2

About 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile

3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile (PubChem CID 136639935) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile
PubChem CID136639935
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile
SMILESCc1cc(C#N)ccc1C1SCCNc2onc(-c3ccccn3)c21
InChIInChI=1S/C19H16N4OS/c1-12-10-13(11-20)5-6-14(12)18-16-17(15-4-2-3-7-21-15)23-24-19(16)22-8-9-25-18/h2-7,10,18,22H,8-9H2,1H3
InChIKeyYRCQHRYWSVLGEL-UHFFFAOYSA-N
XLogP4.16
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136639923
4-methyl-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 59047177
3-[3-chloro-4-(1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl)phenyl]pyridine-4-carbonitrile
CID 136639916
ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916
(4S,7R)-4-(4-bromo-2-methylphenyl)-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine-7-carbonitrile
CID 136634684
3-[4-[(4S,7R)-1-ethyl-7-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]-3-methylphenyl]prop-2-yn-1-ol
CID 136640025
4-[4-chloro-2-(fluoromethyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640031
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103655221
(4R,7S)-4-(4-chloro-2-methylphenyl)-1,7-dimethyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136640071
1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrole-3-carbonitrile
CID 103739760
3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile
CID 159929471
3-methyl-4-[(4S,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4R,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile
CID 159929470

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile (CID 136639935) is 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile is Cc1cc(C#N)ccc1C1SCCNc2onc(-c3ccccn3)c21.
What is the InChIKey of 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile?
The InChIKey is YRCQHRYWSVLGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-12-10-13(11-20)5-6-14(12)18-16-17(15-4-2-3-7-21-15)23-24-19(16)22-8-9-25-18/h2-7,10,18,22H,8-9H2,1H3.
What are the key properties of 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile?
3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile has a molecular weight of 348.43 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-pyridin-2-yl-4,6,7,8-tetrahydro-[1,2]oxazolo[5,4-e][1,4]thiazepin-4-yl)benzonitrile is sourced from PubChem (CID 136639935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).