N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

C29H31N3O4S — CID 4954695

IUPACN-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)CC1
InChIInChI=1S/C29H31N3O4S/c1-21-15-17-32(18-16-21)28(34)23-11-5-7-13-25(23)30-29(37)31-27(33)24-12-6-8-14-26(24)36-20-19-35-22-9-3-2-4-10-22/h2-14,21H,15-20H2,1H3,(H2,30,31,33,37)
InChIKeyUNHYJNSUYCRQRX-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.14
Rot. Bonds8

About N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 4954695) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID4954695
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC NameN-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)CC1
InChIInChI=1S/C29H31N3O4S/c1-21-15-17-32(18-16-21)28(34)23-11-5-7-13-25(23)30-29(37)31-27(33)24-12-6-8-14-26(24)36-20-19-35-22-9-3-2-4-10-22/h2-14,21H,15-20H2,1H3,(H2,30,31,33,37)
InChIKeyUNHYJNSUYCRQRX-UHFFFAOYSA-N
XLogP5.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17112986
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948823
2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4941081
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
2-(3-methylbutoxy)-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4943602
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17179834

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 4954695) is N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is CC1CCN(C(=O)c2ccccc2NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)CC1.
What is the InChIKey of N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is UNHYJNSUYCRQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-21-15-17-32(18-16-21)28(34)23-11-5-7-13-25(23)30-29(37)31-27(33)24-12-6-8-14-26(24)36-20-19-35-22-9-3-2-4-10-22/h2-14,21H,15-20H2,1H3,(H2,30,31,33,37).
What are the key properties of N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 517.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4954695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).