(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone

C19H19Cl3N2OS — CID 58210974

IUPAC(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cncc(CSc3cc(Cl)c(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C19H19Cl3N2OS/c1-12-2-4-24(5-3-12)19(25)14-6-13(9-23-10-14)11-26-18-8-16(21)15(20)7-17(18)22/h6-10,12H,2-5,11H2,1H3
InChIKeyRBJXBMDXORKQJI-UHFFFAOYSA-N
MW429.80 g/mol
LogP6.21
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone

(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone (PubChem CID 58210974) has the molecular formula C19H19Cl3N2OS and a molecular weight of 429.80 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
PubChem CID58210974
Molecular FormulaC19H19Cl3N2OS
Molecular Weight429.80 g/mol
Exact Mass428.03
IUPAC Name(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
SMILESCC1CCN(C(=O)c2cncc(CSc3cc(Cl)c(Cl)cc3Cl)c2)CC1
InChIInChI=1S/C19H19Cl3N2OS/c1-12-2-4-24(5-3-12)19(25)14-6-13(9-23-10-14)11-26-18-8-16(21)15(20)7-17(18)22/h6-10,12H,2-5,11H2,1H3
InChIKeyRBJXBMDXORKQJI-UHFFFAOYSA-N
XLogP6.21
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.80
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[5-[(2,4-dichloro-5-methylphenyl)sulfanylmethyl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211607
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211000
N-(3,4-dichlorophenyl)-5-(4-methylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 109103278
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone
CID 58210563
[5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-pyridinyl]-(2-methylpiperidin-1-yl)methanone
CID 58211278
(5-ethyl-3-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 71290322
[5-(3,5-dichloroanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227164
[5-(4-ethylanilino)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109227088
[5-(4-methylpiperidin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226257
N-(4-chlorophenyl)-5-(4-methylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 109103238
(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
CID 4691763
N-(4-acetamidophenyl)-5-(4-methylpiperidine-1-carbonyl)pyridine-3-carboxamide
CID 109103264

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone (CID 58210974) is (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone is CC1CCN(C(=O)c2cncc(CSc3cc(Cl)c(Cl)cc3Cl)c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
The InChIKey is RBJXBMDXORKQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2OS/c1-12-2-4-24(5-3-12)19(25)14-6-13(9-23-10-14)11-26-18-8-16(21)15(20)7-17(18)22/h6-10,12H,2-5,11H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone?
(4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone has a molecular weight of 429.80 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[5-[(2,4,5-trichlorophenyl)sulfanylmethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58210974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).