4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile

C21H21N3S — CID 11537546

IUPAC4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
SMILESCc1ccc(CN2CCCCN2c2ccc(C#N)c3ccccc23)s1
InChIInChI=1S/C21H21N3S/c1-16-8-10-18(25-16)15-23-12-4-5-13-24(23)21-11-9-17(14-22)19-6-2-3-7-20(19)21/h2-3,6-11H,4-5,12-13,15H2,1H3
InChIKeyKHJKMIFKUYUCTD-UHFFFAOYSA-N
MW347.49 g/mol
LogP5.10
Rot. Bonds3

About 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile

4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile (PubChem CID 11537546) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
PubChem CID11537546
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile
SMILESCc1ccc(CN2CCCCN2c2ccc(C#N)c3ccccc23)s1
InChIInChI=1S/C21H21N3S/c1-16-8-10-18(25-16)15-23-12-4-5-13-24(23)21-11-9-17(14-22)19-6-2-3-7-20(19)21/h2-3,6-11H,4-5,12-13,15H2,1H3
InChIKeyKHJKMIFKUYUCTD-UHFFFAOYSA-N
XLogP5.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile (CID 11537546) is 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile is Cc1ccc(CN2CCCCN2c2ccc(C#N)c3ccccc23)s1.
What is the InChIKey of 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile?
The InChIKey is KHJKMIFKUYUCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-16-8-10-18(25-16)15-23-12-4-5-13-24(23)21-11-9-17(14-22)19-6-2-3-7-20(19)21/h2-3,6-11H,4-5,12-13,15H2,1H3.
What are the key properties of 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile?
4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile has a molecular weight of 347.49 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-methylthiophen-2-yl)methyl]diazinan-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 11537546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).