2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile

C16H23N3S — CID 82437911

IUPAC2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1sc(CCN2CCCCCC2)nc1C1CC1
InChIInChI=1S/C16H23N3S/c17-9-7-14-16(13-5-6-13)18-15(20-14)8-12-19-10-3-1-2-4-11-19/h13H,1-8,10-12H2
InChIKeyAFVVHDMGAVFETC-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.51
Rot. Bonds5

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

2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82437911) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile
PubChem CID82437911
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile
SMILESN#CCc1sc(CCN2CCCCCC2)nc1C1CC1
InChIInChI=1S/C16H23N3S/c17-9-7-14-16(13-5-6-13)18-15(20-14)8-12-19-10-3-1-2-4-11-19/h13H,1-8,10-12H2
InChIKeyAFVVHDMGAVFETC-UHFFFAOYSA-N
XLogP3.51
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]methanamine
CID 82437914
2-[4-cyclopropyl-2-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82437647
2-[4-cyclopropyl-2-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82437627
N-[[4-cyclopropyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82437800
2-[2-[2-(azepan-1-yl)ethyl]-1,3-thiazol-5-yl]acetonitrile
CID 82425110
1-[4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82437849
4-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437863
4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbonitrile
CID 82437848
2-(2-benzyl-4-cyclopropyl-1,3-thiazol-5-yl)acetonitrile
CID 82436090
2-[4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82437854
2-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-4-yl]acetonitrile
CID 82515340
2-[2-(azepan-1-yl)ethyl]-4-methyl-1,3-thiazole-5-carbonitrile
CID 82427753

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile (CID 82437911) is 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile is N#CCc1sc(CCN2CCCCCC2)nc1C1CC1.
What is the InChIKey of 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is AFVVHDMGAVFETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c17-9-7-14-16(13-5-6-13)18-15(20-14)8-12-19-10-3-1-2-4-11-19/h13H,1-8,10-12H2.
What are the key properties of 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile?
2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 289.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azepan-1-yl)ethyl]-4-cyclopropyl-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82437911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).