1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane

C16H18Cl2N4S — CID 134182790

IUPAC1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane
SMILESCc1nc(N2CCCNCC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4S/c1-11-16(23-13-5-2-4-12(17)15(13)18)20-10-14(21-11)22-8-3-6-19-7-9-22/h2,4-5,10,19H,3,6-9H2,1H3
InChIKeyMUOGKCHQBBCPFA-UHFFFAOYSA-N
MW369.32 g/mol
LogP4.04
Rot. Bonds3

About 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane

1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane (PubChem CID 134182790) has the molecular formula C16H18Cl2N4S and a molecular weight of 369.32 g/mol. Its IUPAC name is 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane
PubChem CID134182790
Molecular FormulaC16H18Cl2N4S
Molecular Weight369.32 g/mol
Exact Mass368.06
IUPAC Name1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane
SMILESCc1nc(N2CCCNCC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4S/c1-11-16(23-13-5-2-4-12(17)15(13)18)20-10-14(21-11)22-8-3-6-19-7-9-22/h2,4-5,10,19H,3,6-9H2,1H3
InChIKeyMUOGKCHQBBCPFA-UHFFFAOYSA-N
XLogP4.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133
4-amino-1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-N-(oxan-4-yl)piperidine-4-carboxamide
CID 134182976
5-(2,3-dichlorophenyl)sulfanyl-6-methyl-N-(pyrrolidin-3-ylmethyl)pyrazin-2-amine
CID 134183060
(4R)-8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182942
N-[2-(azetidin-3-yl)ethyl]-5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-amine
CID 134182967
(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-phenylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;methane
CID 159089252
1-[5-(2,3-dichlorophenyl)pyrimidin-2-yl]-1,4-diazepane
CID 141432836
5-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]pyrrolidin-3-ol
CID 134183003
(4R)-8-[6-(aminomethyl)-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182847
3-(2,3-dichlorophenyl)sulfanyl-6-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carbonitrile
CID 166963314
(3R,4S)-6-[6-amino-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-6-azaspiro[3.5]nonan-3-amine
CID 126480853
6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
CID 139309776

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane (CID 134182790) is 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane is Cc1nc(N2CCCNCC2)cnc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane?
The InChIKey is MUOGKCHQBBCPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4S/c1-11-16(23-13-5-2-4-12(17)15(13)18)20-10-14(21-11)22-8-3-6-19-7-9-22/h2,4-5,10,19H,3,6-9H2,1H3.
What are the key properties of 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane?
1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane has a molecular weight of 369.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane is sourced from PubChem (CID 134182790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).