tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate

C23H30Cl2N4O2S — CID 134183133

IUPACtert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCc1nc(N2CCC(C)(N(C)C(=O)OC(C)(C)C)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N4O2S/c1-15-20(32-17-9-7-8-16(24)19(17)25)26-14-18(27-15)29-12-10-23(5,11-13-29)28(6)21(30)31-22(2,3)4/h7-9,14H,10-13H2,1-6H3
InChIKeyLLIYQFUXRGODRH-UHFFFAOYSA-N
MW497.49 g/mol
LogP6.47
Rot. Bonds4

About tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 134183133) has the molecular formula C23H30Cl2N4O2S and a molecular weight of 497.49 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
PubChem CID134183133
Molecular FormulaC23H30Cl2N4O2S
Molecular Weight497.49 g/mol
Exact Mass496.15
IUPAC Nametert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCc1nc(N2CCC(C)(N(C)C(=O)OC(C)(C)C)CC2)cnc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N4O2S/c1-15-20(32-17-9-7-8-16(24)19(17)25)26-14-18(27-15)29-12-10-23(5,11-13-29)28(6)21(30)31-22(2,3)4/h7-9,14H,10-13H2,1-6H3
InChIKeyLLIYQFUXRGODRH-UHFFFAOYSA-N
XLogP6.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-N-(oxan-4-yl)piperidine-4-carboxamide
CID 134182976
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-1,4-diazepane
CID 134182790
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 139309758
6-(4-butyl-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)sulfanylpyrazine-2-carbonitrile
CID 139309776
6-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;2,3-dichlorobenzenethiol
CID 162225489
(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)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
CID 145442767
(4R)-8-[6-(aminomethyl)-5-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 134182847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate (CID 134183133) is tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate is Cc1nc(N2CCC(C)(N(C)C(=O)OC(C)(C)C)CC2)cnc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is LLIYQFUXRGODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O2S/c1-15-20(32-17-9-7-8-16(24)19(17)25)26-14-18(27-15)29-12-10-23(5,11-13-29)28(6)21(30)31-22(2,3)4/h7-9,14H,10-13H2,1-6H3.
What are the key properties of tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 497.49 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 134183133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).