(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone

C19H21N3O3S — CID 3435949

IUPAC(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(SCc3ccccn3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O3S/c1-14-7-10-21(11-8-14)19(23)15-5-6-18(17(12-15)22(24)25)26-13-16-4-2-3-9-20-16/h2-6,9,12,14H,7-8,10-11,13H2,1H3
InChIKeyLVVDVHOYJVIBFD-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.15
Rot. Bonds5

About (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone

(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone (PubChem CID 3435949) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone
PubChem CID3435949
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(SCc3ccccn3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O3S/c1-14-7-10-21(11-8-14)19(23)15-5-6-18(17(12-15)22(24)25)26-13-16-4-2-3-9-20-16/h2-6,9,12,14H,7-8,10-11,13H2,1H3
InChIKeyLVVDVHOYJVIBFD-UHFFFAOYSA-N
XLogP4.15
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
CID 4523167
(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
CID 4691763
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
(4-methylpiperidin-1-yl)-(6-pyridin-2-yl-3-pyridinyl)methanone
CID 110681807
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521404
[4-(aminomethyl)piperidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119422959
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone (CID 3435949) is (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone is CC1CCN(C(=O)c2ccc(SCc3ccccn3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is LVVDVHOYJVIBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14-7-10-21(11-8-14)19(23)15-5-6-18(17(12-15)22(24)25)26-13-16-4-2-3-9-20-16/h2-6,9,12,14H,7-8,10-11,13H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone?
(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 371.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 3435949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).