4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide

C21H25N3O2S — CID 3218707

IUPAC4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15-5-3-4-6-19(15)23-21(27)24-13-11-17(12-14-24)22-20(25)16-7-9-18(26-2)10-8-16/h3-10,17H,11-14H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyDDNBJHTXVCMALB-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.59
Rot. Bonds4

About 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide

4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide (PubChem CID 3218707) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide
PubChem CID3218707
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3C)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15-5-3-4-6-19(15)23-21(27)24-13-11-17(12-14-24)22-20(25)16-7-9-18(26-2)10-8-16/h3-10,17H,11-14H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyDDNBJHTXVCMALB-UHFFFAOYSA-N
XLogP3.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218722
N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide
CID 43814150
N-(2-fluorophenyl)-4-[(4-methoxybenzoyl)amino]piperidine-1-carboxamide
CID 3218434
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 1438206
4-methoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108548880
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-4-fluorobenzamide
CID 3218714
4-methoxy-N-[1-[4-(2-methylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108548928
4-methoxy-N-[1-(2-phenylacetyl)piperidin-4-yl]benzamide
CID 108548897
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218538
N-[1-(2-bromobenzoyl)piperidin-4-yl]-4-methoxybenzamide
CID 108548886

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide (CID 3218707) is 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide is COc1ccc(C(=O)NC2CCN(C(=S)Nc3ccccc3C)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The InChIKey is DDNBJHTXVCMALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15-5-3-4-6-19(15)23-21(27)24-13-11-17(12-14-24)22-20(25)16-7-9-18(26-2)10-8-16/h3-10,17H,11-14H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 3218707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).