2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

C23H22N4O2S — CID 21081934

IUPAC2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1c(OCC2CC2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H22N4O2S/c24-14-18-21(26-9-11-27(12-10-26)23(28)20-6-3-13-30-20)17-4-1-2-5-19(17)25-22(18)29-15-16-7-8-16/h1-6,13,16H,7-12,15H2
InChIKeyVWEXXDBCAFSMRG-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.92
Rot. Bonds5

About 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile

2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 21081934) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID21081934
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1c(OCC2CC2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H22N4O2S/c24-14-18-21(26-9-11-27(12-10-26)23(28)20-6-3-13-30-20)17-4-1-2-5-19(17)25-22(18)29-15-16-7-8-16/h1-6,13,16H,7-12,15H2
InChIKeyVWEXXDBCAFSMRG-UHFFFAOYSA-N
XLogP3.92
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile (CID 21081934) is 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1c(OCC2CC2)nc2ccccc2c1N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is VWEXXDBCAFSMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c24-14-18-21(26-9-11-27(12-10-26)23(28)20-6-3-13-30-20)17-4-1-2-5-19(17)25-22(18)29-15-16-7-8-16/h1-6,13,16H,7-12,15H2.
What are the key properties of 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile?
2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 418.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 21081934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).