N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide

C22H27N3O2S — CID 3218725

IUPACN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-15-5-4-6-20(16(15)2)24-22(28)25-13-11-18(12-14-25)23-21(26)17-7-9-19(27-3)10-8-17/h4-10,18H,11-14H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyIBYODQPEIUWCNP-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.90
Rot. Bonds4

About N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide

N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide (PubChem CID 3218725) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide
PubChem CID3218725
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-15-5-4-6-20(16(15)2)24-22(28)25-13-11-18(12-14-25)23-21(26)17-7-9-19(27-3)10-8-17/h4-10,18H,11-14H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyIBYODQPEIUWCNP-UHFFFAOYSA-N
XLogP3.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide (CID 3218725) is N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2CCN(C(=S)Nc3cccc(C)c3C)CC2)cc1.
What is the InChIKey of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide?
The InChIKey is IBYODQPEIUWCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-5-4-6-20(16(15)2)24-22(28)25-13-11-18(12-14-25)23-21(26)17-7-9-19(27-3)10-8-17/h4-10,18H,11-14H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide?
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide has a molecular weight of 397.54 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 3218725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).