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

C20H20Cl2FN5OS — CID 87741120

IUPAC6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(Cl)nc1SCCN1CCN(c2cc(Cl)cc3c2OCCN3)CC1
InChIInChI=1S/C20H20Cl2FN5OS/c21-14-10-16-18(29-7-1-25-16)17(11-14)28-4-2-27(3-5-28)6-8-30-20-13(12-24)9-15(23)19(22)26-20/h9-11,25H,1-8H2
InChIKeyQCTUDSYZXGTLQO-UHFFFAOYSA-N
MW468.39 g/mol
LogP4.12
Rot. Bonds5

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

6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile (PubChem CID 87741120) has the molecular formula C20H20Cl2FN5OS and a molecular weight of 468.39 g/mol. Its IUPAC name is 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile
PubChem CID87741120
Molecular FormulaC20H20Cl2FN5OS
Molecular Weight468.39 g/mol
Exact Mass467.07
IUPAC Name6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile
SMILESN#Cc1cc(F)c(Cl)nc1SCCN1CCN(c2cc(Cl)cc3c2OCCN3)CC1
InChIInChI=1S/C20H20Cl2FN5OS/c21-14-10-16-18(29-7-1-25-16)17(11-14)28-4-2-27(3-5-28)6-8-30-20-13(12-24)9-15(23)19(22)26-20/h9-11,25H,1-8H2
InChIKeyQCTUDSYZXGTLQO-UHFFFAOYSA-N
XLogP4.12
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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
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
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
6-chloro-8-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001894
4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-3-phenylbutanenitrile
CID 19375655
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 35052035
5-chloro-2-[4-(2-methylpropyl)piperazin-1-yl]benzonitrile
CID 62776920
3-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-5-fluoro-1,3-dihydroindol-2-one
CID 11518248
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-4-(2-methylpropyl)benzonitrile
CID 171780065
6-chloro-3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-indole
CID 22725266

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 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) is 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile is N#Cc1cc(F)c(Cl)nc1SCCN1CCN(c2cc(Cl)cc3c2OCCN3)CC1.
What is the InChIKey of 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile?
The InChIKey is QCTUDSYZXGTLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FN5OS/c21-14-10-16-18(29-7-1-25-16)17(11-14)28-4-2-27(3-5-28)6-8-30-20-13(12-24)9-15(23)19(22)26-20/h9-11,25H,1-8H2.
What are the key properties of 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile?
6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile has a molecular weight of 468.39 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 87741120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).