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

C49H58BrCl8N13O2S3 — CID 162225489

IUPAC6-[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
SMILESCC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCNCC1.Nc1nc(Cl)cnc1Br.Nc1nc(Cl)cnc1Sc1cccc(Cl)c1Cl.Sc1cccc(Cl)c1Cl
InChIInChI=1S/C17H21Cl2N5S.C12H24N2O2.C10H6Cl3N3S.C6H4Cl2S.C4H3BrClN3/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19;1-11(2,3)16-10(15)14-9-12(4)5-7-13-8-6-12;11-5-2-1-3-6(8(5)13)17-10-9(14)16-7(12)4-15-10;7-4-2-1-3-5(9)6(4)8;5-3-4(7)9-2(6)1-8-3/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23);13H,5-9H2,1-4H3,(H,14,15);1-4H,(H2,14,16);1-3,9H;1H,(H2,7,9)
InChIKeyZURXAULSMAUDQP-UHFFFAOYSA-N
MW1320.82 g/mol
LogP14.91
Rot. Bonds8

About 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

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 (PubChem CID 162225489) has the molecular formula C49H58BrCl8N13O2S3 and a molecular weight of 1320.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID162225489
Molecular FormulaC49H58BrCl8N13O2S3
Molecular Weight1320.82 g/mol
Exact Mass1315.07
IUPAC Name6-[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
SMILESCC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCNCC1.Nc1nc(Cl)cnc1Br.Nc1nc(Cl)cnc1Sc1cccc(Cl)c1Cl.Sc1cccc(Cl)c1Cl
InChIInChI=1S/C17H21Cl2N5S.C12H24N2O2.C10H6Cl3N3S.C6H4Cl2S.C4H3BrClN3/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19;1-11(2,3)16-10(15)14-9-12(4)5-7-13-8-6-12;11-5-2-1-3-6(8(5)13)17-10-9(14)16-7(12)4-15-10;7-4-2-1-3-5(9)6(4)8;5-3-4(7)9-2(6)1-8-3/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23);13H,5-9H2,1-4H3,(H,14,15);1-4H,(H2,14,16);1-3,9H;1H,(H2,7,9)
InChIKeyZURXAULSMAUDQP-UHFFFAOYSA-N
XLogP14.91
TPSA235.02 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001320.82
LogP ≤ 514.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
6-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]-4H-1,4-benzoxazin-3-one;6-(3-amino-5-chloropyrazin-2-yl)-4H-1,4-benzoxazin-3-one;6-bromo-4H-1,4-benzoxazin-3-one;3-bromo-6-chloropyrazin-2-amine;tert-butyl N-[[1-[6-amino-5-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158869315
potassium;(R)-N-[(4R)-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-bromo-6-chloropyrazin-2-amine;5-chloro-2-(2,3-dichlorophenyl)sulfanyl-3-ethenylpyrazine;5-chloro-2-(2,3-dichlorophenyl)sulfanyl-3-ethylpyrazine;5-chloro-2-(2,3-dichlorophenyl)sulfanyl-3-iodopyrazine;6-chloro-3-(2,3-dichlorophenyl)sulfanylpyrazin-2-amine;2,3-dichlorobenzenethiol;(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-ethylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine;(R)-N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-ethylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;hydride;3,3,3-trifluoroprop-1-ene
CID 160841753
tert-butyl N-[3-bromo-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]carbamate
CID 170561140
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-1-ethanimidoyl-6-iminopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 146482518
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-4-methylpiperidin-4-yl]-N-methylcarbamate
CID 134183133
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
tert-butyl N-[[1-[5-[2-chloro-3-[[2-(2-oxopiperazin-1-yl)acetyl]amino]phenyl]sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 167464982
1-[4-[3-amino-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid
CID 177224466
tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl N-[(4-methylpiperidin-4-yl)methyl]carbamate;6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 159131818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CN)CCN(c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCNCC1.Nc1nc(Cl)cnc1Br.Nc1nc(Cl)cnc1Sc1cccc(Cl)c1Cl.Sc1cccc(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is ZURXAULSMAUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5S.C12H24N2O2.C10H6Cl3N3S.C6H4Cl2S.C4H3BrClN3/c1-17(10-20)5-7-24(8-6-17)13-9-22-16(15(21)23-13)25-12-4-2-3-11(18)14(12)19;1-11(2,3)16-10(15)14-9-12(4)5-7-13-8-6-12;11-5-2-1-3-6(8(5)13)17-10-9(14)16-7(12)4-15-10;7-4-2-1-3-5(9)6(4)8;5-3-4(7)9-2(6)1-8-3/h2-4,9H,5-8,10,20H2,1H3,(H2,21,23);13H,5-9H2,1-4H3,(H,14,15);1-4H,(H2,14,16);1-3,9H;1H,(H2,7,9).
What are the key properties of 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?
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 has a molecular weight of 1320.82 g/mol, XLogP of 14.91, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162225489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).