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

C19H21N3O3S — CID 4691763

IUPAC(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(SCc3ccncc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O3S/c1-14-6-10-21(11-7-14)19(23)16-2-3-18(17(12-16)22(24)25)26-13-15-4-8-20-9-5-15/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3
InChIKeySYQMCQJNHWREQR-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.15
Rot. Bonds5

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

(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone (PubChem CID 4691763) 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-4-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
PubChem CID4691763
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(SCc3ccncc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H21N3O3S/c1-14-6-10-21(11-7-14)19(23)16-2-3-18(17(12-16)22(24)25)26-13-15-4-8-20-9-5-15/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3
InChIKeySYQMCQJNHWREQR-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

(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 3435949
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 26761229
[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
CID 4523167
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone (CID 4691763) is (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone is CC1CCN(C(=O)c2ccc(SCc3ccncc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is SYQMCQJNHWREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14-6-10-21(11-7-14)19(23)16-2-3-18(17(12-16)22(24)25)26-13-15-4-8-20-9-5-15/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone?
(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-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-4-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 4691763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).