4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde

C58H96ClN11O4S3 — CID 159660514

IUPAC4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde
SMILESCC(C)(C)[S@@](N)=O.CN1CCC(Cl)CC1.Cc1ccc(C(N)C2CCN(C)CC2)nc1.Cc1ccc(C(N[S@@](=O)C(C)(C)C)C2CCN(C)CC2)nc1.Cc1ccc(C=N[S@@](=O)C(C)(C)C)nc1.Cc1ccc(C=O)nc1
InChIInChI=1S/C17H29N3OS.C13H21N3.C11H16N2OS.C7H7NO.C6H12ClN.C4H11NOS/c1-13-6-7-15(18-12-13)16(19-22(21)17(2,3)4)14-8-10-20(5)11-9-14;1-10-3-4-12(15-9-10)13(14)11-5-7-16(2)8-6-11;1-9-5-6-10(12-7-9)8-13-15(14)11(2,3)4;1-6-2-3-7(5-9)8-4-6;1-8-4-2-6(7)3-5-8;1-4(2,3)7(5)6/h6-7,12,14,16,19H,8-11H2,1-5H3;3-4,9,11,13H,5-8,14H2,1-2H3;5-8H,1-4H3;2-5H,1H3;6H,2-5H2,1H3;5H2,1-3H3/t16?,22-;;15-;;;7-/m0.0..0/s1
InChIKeyMSSWPKQVKSLVAP-PCCOSNPZSA-N
MW1143.13 g/mol
LogP9.76
Rot. Bonds9

About 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde

4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde (PubChem CID 159660514) has the molecular formula C58H96ClN11O4S3 and a molecular weight of 1143.13 g/mol. Its IUPAC name is 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde
PubChem CID159660514
Molecular FormulaC58H96ClN11O4S3
Molecular Weight1143.13 g/mol
Exact Mass1141.65
IUPAC Name4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde
SMILESCC(C)(C)[S@@](N)=O.CN1CCC(Cl)CC1.Cc1ccc(C(N)C2CCN(C)CC2)nc1.Cc1ccc(C(N[S@@](=O)C(C)(C)C)C2CCN(C)CC2)nc1.Cc1ccc(C=N[S@@](=O)C(C)(C)C)nc1.Cc1ccc(C=O)nc1
InChIInChI=1S/C17H29N3OS.C13H21N3.C11H16N2OS.C7H7NO.C6H12ClN.C4H11NOS/c1-13-6-7-15(18-12-13)16(19-22(21)17(2,3)4)14-8-10-20(5)11-9-14;1-10-3-4-12(15-9-10)13(14)11-5-7-16(2)8-6-11;1-9-5-6-10(12-7-9)8-13-15(14)11(2,3)4;1-6-2-3-7(5-9)8-4-6;1-8-4-2-6(7)3-5-8;1-4(2,3)7(5)6/h6-7,12,14,16,19H,8-11H2,1-5H3;3-4,9,11,13H,5-8,14H2,1-2H3;5-8H,1-4H3;2-5H,1H3;6H,2-5H2,1H3;5H2,1-3H3/t16?,22-;;15-;;;7-/m0.0..0/s1
InChIKeyMSSWPKQVKSLVAP-PCCOSNPZSA-N
XLogP9.76
TPSA205.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.13
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde with MolForge

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Related Compounds

5-bromo-4-methylpyridine-2-carbaldehyde;(S)-N-[(1S)-1-(5-bromo-4-methyl-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide;(S)-N-[(5-bromo-4-methyl-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;methane;(S)-2-methyl-N-[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]propane-2-sulfinamide;(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethanamine
CID 162124053
pyridine-2-carbaldehyde;2-pyridin-2-ylethanamine;1-pyridin-2-ylethanone;2-(5-pyridin-2-ylpentan-2-yl)pyridine;1-pyridin-2-yl-N-(2-pyridin-2-ylethyl)-N-(pyridin-2-ylmethyl)ethanamine;iodide
CID 159582160
4-chloro-1-methylpiperidine;(R)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(R)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(R)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde
CID 159660515
N,N'-bis[(5-methyl-2-pyridinyl)methyl]ethane-1,2-diamine;5-methylpyridine-2-carbaldehyde;N,N,N',N'-tetrakis[(5-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 159933219
N'-(2-aminoethyl)pentane-1,5-diamine;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-(4-methyl-2-pyridinyl)pyridine-4-carbaldehyde);N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]-N'-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]pentane-1,5-diamine
CID 162123617
tert-butyl-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-oxidosulfanium;tert-butyl-[(5-chloro-2-pyridinyl)methylideneamino]-oxidosulfanium;5-chloropyridine-2-carbaldehyde;(1S)-1-(5-chloro-2-pyridinyl)ethanamine
CID 165021623

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde?
The IUPAC name of 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde (CID 159660514) is 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde.
What is the SMILES notation for 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde?
The canonical SMILES for 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde is CC(C)(C)[S@@](N)=O.CN1CCC(Cl)CC1.Cc1ccc(C(N)C2CCN(C)CC2)nc1.Cc1ccc(C(N[S@@](=O)C(C)(C)C)C2CCN(C)CC2)nc1.Cc1ccc(C=N[S@@](=O)C(C)(C)C)nc1.Cc1ccc(C=O)nc1.
What is the InChIKey of 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde?
The InChIKey is MSSWPKQVKSLVAP-PCCOSNPZSA-N. The full InChI is InChI=1S/C17H29N3OS.C13H21N3.C11H16N2OS.C7H7NO.C6H12ClN.C4H11NOS/c1-13-6-7-15(18-12-13)16(19-22(21)17(2,3)4)14-8-10-20(5)11-9-14;1-10-3-4-12(15-9-10)13(14)11-5-7-16(2)8-6-11;1-9-5-6-10(12-7-9)8-13-15(14)11(2,3)4;1-6-2-3-7(5-9)8-4-6;1-8-4-2-6(7)3-5-8;1-4(2,3)7(5)6/h6-7,12,14,16,19H,8-11H2,1-5H3;3-4,9,11,13H,5-8,14H2,1-2H3;5-8H,1-4H3;2-5H,1H3;6H,2-5H2,1H3;5H2,1-3H3/t16?,22-;;15-;;;7-/m0.0..0/s1.
What are the key properties of 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde?
4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde has a molecular weight of 1143.13 g/mol, XLogP of 9.76, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methylpiperidine;(S)-2-methyl-N-[(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methyl]propane-2-sulfinamide;(S)-2-methyl-N-[(5-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(1-methylpiperidin-4-yl)-(5-methyl-2-pyridinyl)methanamine;(S)-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carbaldehyde is sourced from PubChem (CID 159660514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).