[1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

C18H23ClN6O2S — CID 174190528

IUPAC[1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCC1(CNC(=O)O)CCN(c2cncc(Sc3ccc(N)c(N)c3Cl)n2)CC1
InChIInChI=1S/C18H23ClN6O2S/c1-18(10-23-17(26)27)4-6-25(7-5-18)13-8-22-9-14(24-13)28-12-3-2-11(20)16(21)15(12)19/h2-3,8-9,23H,4-7,10,20-21H2,1H3,(H,26,27)
InChIKeyQMPIDASWQVHBEK-UHFFFAOYSA-N
MW422.94 g/mol
LogP3.32
Rot. Bonds5

About [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

[1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 174190528) has the molecular formula C18H23ClN6O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID174190528
Molecular FormulaC18H23ClN6O2S
Molecular Weight422.94 g/mol
Exact Mass422.13
IUPAC Name[1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCC1(CNC(=O)O)CCN(c2cncc(Sc3ccc(N)c(N)c3Cl)n2)CC1
InChIInChI=1S/C18H23ClN6O2S/c1-18(10-23-17(26)27)4-6-25(7-5-18)13-8-22-9-14(24-13)28-12-3-2-11(20)16(21)15(12)19/h2-3,8-9,23H,4-7,10,20-21H2,1H3,(H,26,27)
InChIKeyQMPIDASWQVHBEK-UHFFFAOYSA-N
XLogP3.32
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 174232624
[1-(5-amino-1,2,4-triazin-3-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
CID 146563064
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-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 166465072
tert-butyl 2-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 161362762
3-methyl-1-(6-methylsulfanylpyrazin-2-yl)pyrrolidine-3-carboxylic acid
CID 122052560
ethyl 1-[2-chloro-3-[6-(hydroxymethyl)-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanylphenyl]piperidine-4-carboxylate
CID 177224329
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
3-[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chloro-N,N-dimethyl-6-(methylideneamino)benzamide
CID 174367616
[1-[5-(2-chloro-3-methylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methanamine
CID 174250435
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

Frequently Asked Questions

What is the IUPAC name of [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 174190528) is [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is CC1(CNC(=O)O)CCN(c2cncc(Sc3ccc(N)c(N)c3Cl)n2)CC1.
What is the InChIKey of [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is QMPIDASWQVHBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O2S/c1-18(10-23-17(26)27)4-6-25(7-5-18)13-8-22-9-14(24-13)28-12-3-2-11(20)16(21)15(12)19/h2-3,8-9,23H,4-7,10,20-21H2,1H3,(H,26,27).
What are the key properties of [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 422.94 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3,4-diamino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 174190528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).