2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile

C15H23N3S — CID 82439768

IUPAC2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile
SMILESCC(C)(C)c1nc(N2CCCCCC2)sc1CC#N
InChIInChI=1S/C15H23N3S/c1-15(2,3)13-12(8-9-16)19-14(17-13)18-10-6-4-5-7-11-18/h4-8,10-11H2,1-3H3
InChIKeyFJPSQLVDKXTTMF-UHFFFAOYSA-N
MW277.44 g/mol
LogP3.89
Rot. Bonds2

About 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile

2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82439768) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile
PubChem CID82439768
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile
SMILESCC(C)(C)c1nc(N2CCCCCC2)sc1CC#N
InChIInChI=1S/C15H23N3S/c1-15(2,3)13-12(8-9-16)19-14(17-13)18-10-6-4-5-7-11-18/h4-8,10-11H2,1-3H3
InChIKeyFJPSQLVDKXTTMF-UHFFFAOYSA-N
XLogP3.89
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Tert-butyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)-1,3-thiazole
CID 58486393
5-propan-2-yl-N,N-dipropyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 170133924
3,3'-[(5-Tert-butyl-4-methyl-1,3-thiazol-2-yl)imino]dipropanenitrile
CID 2851253
4-Tert-butyl-5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole
CID 21392479
4-Methyl-2-piperidin-1-yl-5-propan-2-yl-1,3-thiazole
CID 58154689
4,5-ditert-butyl-N,N-dimethyl-1,3-thiazol-2-amine
CID 90292519
4-tert-butyl-N,N-dimethyl-5-propan-2-yl-1,3-thiazol-2-amine
CID 126547235
Trimethyl-(4-methyl-5-propan-2-yl-1,3-thiazol-2-yl)azanium
CID 126561414
5-tert-butyl-N,N,4-trimethyl-1,3-thiazol-2-amine
CID 129117770
N,N,4-trimethyl-5-propan-2-yl-1,3-thiazol-2-amine
CID 139417851
4-tert-Butyl-2-(dimethylamino)-1,3-thiazole-5-carbonitrile
CID 13144618
5-(aminomethyl)-4-tert-butyl-N-ethyl-N-propyl-1,3-thiazol-2-amine
CID 55117218

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile (CID 82439768) is 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile is CC(C)(C)c1nc(N2CCCCCC2)sc1CC#N.
What is the InChIKey of 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is FJPSQLVDKXTTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-15(2,3)13-12(8-9-16)19-14(17-13)18-10-6-4-5-7-11-18/h4-8,10-11H2,1-3H3.
What are the key properties of 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile?
2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 277.44 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-4-tert-butyl-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82439768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).