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

C26H33N3O3S — CID 17179834

IUPACN-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C26H33N3O3S/c1-3-4-7-18-32-23-9-6-5-8-22(23)24(30)28-26(33)27-21-12-10-20(11-13-21)25(31)29-16-14-19(2)15-17-29/h5-6,8-13,19H,3-4,7,14-18H2,1-2H3,(H2,27,28,30,33)
InChIKeyNDWBSZMLISYVNU-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.25
Rot. Bonds8

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

N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 17179834) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID17179834
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C26H33N3O3S/c1-3-4-7-18-32-23-9-6-5-8-22(23)24(30)28-26(33)27-21-12-10-20(11-13-21)25(31)29-16-14-19(2)15-17-29/h5-6,8-13,19H,3-4,7,14-18H2,1-2H3,(H2,27,28,30,33)
InChIKeyNDWBSZMLISYVNU-UHFFFAOYSA-N
XLogP5.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
2-butoxy-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4941482
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073
2-hexoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167542
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide (CID 17179834) is N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is NDWBSZMLISYVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-3-4-7-18-32-23-9-6-5-8-22(23)24(30)28-26(33)27-21-12-10-20(11-13-21)25(31)29-16-14-19(2)15-17-29/h5-6,8-13,19H,3-4,7,14-18H2,1-2H3,(H2,27,28,30,33).
What are the key properties of N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 467.64 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 17179834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).