1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile

C16H17N3S — CID 64904016

IUPAC1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile
SMILESCC(NC1CC(C#N)(c2ccccc2)C1)c1nccs1
InChIInChI=1S/C16H17N3S/c1-12(15-18-7-8-20-15)19-14-9-16(10-14,11-17)13-5-3-2-4-6-13/h2-8,12,14,19H,9-10H2,1H3
InChIKeyDANUYMVJHVUIKR-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.42
Rot. Bonds4

About 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile

1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile (PubChem CID 64904016) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile
PubChem CID64904016
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile
SMILESCC(NC1CC(C#N)(c2ccccc2)C1)c1nccs1
InChIInChI=1S/C16H17N3S/c1-12(15-18-7-8-20-15)19-14-9-16(10-14,11-17)13-5-3-2-4-6-13/h2-8,12,14,19H,9-10H2,1H3
InChIKeyDANUYMVJHVUIKR-UHFFFAOYSA-N
XLogP3.42
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile?
The IUPAC name of 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile (CID 64904016) is 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile is CC(NC1CC(C#N)(c2ccccc2)C1)c1nccs1.
What is the InChIKey of 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile?
The InChIKey is DANUYMVJHVUIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-12(15-18-7-8-20-15)19-14-9-16(10-14,11-17)13-5-3-2-4-6-13/h2-8,12,14,19H,9-10H2,1H3.
What are the key properties of 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile?
1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile has a molecular weight of 283.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[1-(1,3-thiazol-2-yl)ethylamino]cyclobutane-1-carbonitrile is sourced from PubChem (CID 64904016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).