5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile

C20H21Cl2N5OS — CID 10182380

IUPAC5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1SCCN1CCN(c2cc(Cl)cc3c2OCCN3)CC1
InChIInChI=1S/C20H21Cl2N5OS/c21-15-10-17-19(28-7-1-24-17)18(11-15)27-4-2-26(3-5-27)6-8-29-20-14(12-23)9-16(22)13-25-20/h9-11,13,24H,1-8H2
InChIKeyLOJRBSCDURKAQY-UHFFFAOYSA-N
MW450.40 g/mol
LogP3.98
Rot. Bonds5

About 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile

5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile (PubChem CID 10182380) has the molecular formula C20H21Cl2N5OS and a molecular weight of 450.40 g/mol. Its IUPAC name is 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
PubChem CID10182380
Molecular FormulaC20H21Cl2N5OS
Molecular Weight450.40 g/mol
Exact Mass449.08
IUPAC Name5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1SCCN1CCN(c2cc(Cl)cc3c2OCCN3)CC1
InChIInChI=1S/C20H21Cl2N5OS/c21-15-10-17-19(28-7-1-24-17)18(11-15)27-4-2-26(3-5-27)6-8-29-20-14(12-23)9-16(22)13-25-20/h9-11,13,24H,1-8H2
InChIKeyLOJRBSCDURKAQY-UHFFFAOYSA-N
XLogP3.98
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile
CID 87741120
5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
CID 10158898
5-[4-[2-(6-chloro-2,3-dihydro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile
CID 70341138
6-chloro-8-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001894
4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylic acid
CID 22557258
1-(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)-4-[2-(2-chloro-4-fluorophenyl)sulfanylethyl]piperazine
CID 10139098
4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile
CID 19375655
7-methoxy-2-(2-morpholin-4-ylethylsulfanyl)quinoline-3-carbonitrile
CID 855533
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-chlorobenzonitrile
CID 133285830
tert-butyl 4-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69056221
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile (CID 10182380) is 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile is N#Cc1cc(Cl)cnc1SCCN1CCN(c2cc(Cl)cc3c2OCCN3)CC1.
What is the InChIKey of 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is LOJRBSCDURKAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5OS/c21-15-10-17-19(28-7-1-24-17)18(11-15)27-4-2-26(3-5-27)6-8-29-20-14(12-23)9-16(22)13-25-20/h9-11,13,24H,1-8H2.
What are the key properties of 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 450.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 10182380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).