N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide

C22H27N3O2S — CID 43814150

IUPACN-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C22H27N3O2S/c1-15-7-8-16(2)20(13-15)24-22(28)25-11-9-18(10-12-25)23-21(26)17-5-4-6-19(14-17)27-3/h4-8,13-14,18H,9-12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFUQNOSGMUZBNJQ-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.90
Rot. Bonds4

About N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide

N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide (PubChem CID 43814150) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide
PubChem CID43814150
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C22H27N3O2S/c1-15-7-8-16(2)20(13-15)24-22(28)25-11-9-18(10-12-25)23-21(26)17-5-4-6-19(14-17)27-3/h4-8,13-14,18H,9-12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyFUQNOSGMUZBNJQ-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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Related Compounds

3-methoxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108550302
4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218707
N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 1438206
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-methoxybenzamide
CID 110819864
N-cyclopropyl-3-methoxybenzamide
CID 900156
4-[(3-methoxybenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 43814029
3-hydroxy-N-[1-(3-methoxybenzoyl)piperidin-4-yl]benzamide
CID 108558264
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218722
N-(4-methoxyphenyl)-4-[(3-methylbenzoyl)amino]piperidine-1-carboxamide
CID 43814085
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172
3-methoxy-N-(1-pentanoylpiperidin-4-yl)benzamide
CID 110819514

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide?
The IUPAC name of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide (CID 43814150) is N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide is COc1cccc(C(=O)NC2CCN(C(=S)Nc3cc(C)ccc3C)CC2)c1.
What is the InChIKey of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide?
The InChIKey is FUQNOSGMUZBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-7-8-16(2)20(13-15)24-22(28)25-11-9-18(10-12-25)23-21(26)17-5-4-6-19(14-17)27-3/h4-8,13-14,18H,9-12H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide?
N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-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-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide is sourced from PubChem (CID 43814150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).