2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile

C16H16N2OS — CID 82249737

IUPAC2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile
SMILESCC(C)c1ccc2c(c1)-c1nc(CC#N)sc1CCO2
InChIInChI=1S/C16H16N2OS/c1-10(2)11-3-4-13-12(9-11)16-14(6-8-19-13)20-15(18-16)5-7-17/h3-4,9-10H,5-6,8H2,1-2H3
InChIKeyBHGFRLIGDCLXHL-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.93
Rot. Bonds2

About 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile

2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile (PubChem CID 82249737) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile
PubChem CID82249737
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile
SMILESCC(C)c1ccc2c(c1)-c1nc(CC#N)sc1CCO2
InChIInChI=1S/C16H16N2OS/c1-10(2)11-3-4-13-12(9-11)16-14(6-8-19-13)20-15(18-16)5-7-17/h3-4,9-10H,5-6,8H2,1-2H3
InChIKeyBHGFRLIGDCLXHL-UHFFFAOYSA-N
XLogP3.93
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile with MolForge

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Related Compounds

2-(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82246653
2-(9-phenyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82240169
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
N-[2-(diaminomethylideneamino)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]acetamide
CID 10639189
9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 90113698
5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-2,3-dihydro-1-benzofuran
CID 158005969
4-amino-7-propan-2-yl-3,4-dihydro-2H-1-benzoxepin-5-one;hydrochloride
CID 71695515
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile
CID 171870961
2-[4-methyl-6-(2-methyl-5-propan-2-ylphenyl)pyrimidin-2-yl]acetonitrile
CID 116895043
2-(7-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)ethanamine
CID 82248373
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528

Frequently Asked Questions

What is the IUPAC name of 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile (CID 82249737) is 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile is CC(C)c1ccc2c(c1)-c1nc(CC#N)sc1CCO2.
What is the InChIKey of 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile?
The InChIKey is BHGFRLIGDCLXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-10(2)11-3-4-13-12(9-11)16-14(6-8-19-13)20-15(18-16)5-7-17/h3-4,9-10H,5-6,8H2,1-2H3.
What are the key properties of 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile?
2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile has a molecular weight of 284.38 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-propan-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)acetonitrile is sourced from PubChem (CID 82249737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).