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

C18H23Cl2N5S — CID 145442767

IUPAC1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
SMILESCCc1nc(Sc2cccc(Cl)c2Cl)c(C)nc1N1CCC(N)(N)CC1
InChIInChI=1S/C18H23Cl2N5S/c1-3-13-16(25-9-7-18(21,22)8-10-25)23-11(2)17(24-13)26-14-6-4-5-12(19)15(14)20/h4-6H,3,7-10,21-22H2,1-2H3
InChIKeyWEFZNTUVVQCYQG-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.02
Rot. Bonds4

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

1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine (PubChem CID 145442767) has the molecular formula C18H23Cl2N5S and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine.

Molecular Properties

Compound Name1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
PubChem CID145442767
Molecular FormulaC18H23Cl2N5S
Molecular Weight412.39 g/mol
Exact Mass411.11
IUPAC Name1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
SMILESCCc1nc(Sc2cccc(Cl)c2Cl)c(C)nc1N1CCC(N)(N)CC1
InChIInChI=1S/C18H23Cl2N5S/c1-3-13-16(25-9-7-18(21,22)8-10-25)23-11(2)17(24-13)26-14-6-4-5-12(19)15(14)20/h4-6H,3,7-10,21-22H2,1-2H3
InChIKeyWEFZNTUVVQCYQG-UHFFFAOYSA-N
XLogP4.02
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 139309758
[6-(2,3-dichlorophenyl)sulfanyl-3-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 167546516
1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol
CID 145442807
6-(8-azaspiro[4.5]decan-8-yl)-3-(2,3-dichlorophenyl)-5-ethylpyrazin-2-amine
CID 134183200
8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane
CID 162690188
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133
1-[1-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-3-(hydroxymethyl)-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]ethyl carbamate
CID 175367946
4-amino-1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-N-(oxan-4-yl)piperidine-4-carboxamide
CID 134182976
1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane
CID 134182790
[3-[(2R,4R)-4-amino-2-methoxy-8-azaspiro[4.5]decan-8-yl]-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 139309380
(4R)-8-[6-(aminomethyl)-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182847
4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
CID 139309361

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine?
The IUPAC name of 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine (CID 145442767) is 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine.
What is the SMILES notation for 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine?
The canonical SMILES for 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine is CCc1nc(Sc2cccc(Cl)c2Cl)c(C)nc1N1CCC(N)(N)CC1.
What is the InChIKey of 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine?
The InChIKey is WEFZNTUVVQCYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N5S/c1-3-13-16(25-9-7-18(21,22)8-10-25)23-11(2)17(24-13)26-14-6-4-5-12(19)15(14)20/h4-6H,3,7-10,21-22H2,1-2H3.
What are the key properties of 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine?
1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine has a molecular weight of 412.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine is sourced from PubChem (CID 145442767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).