3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide

C23H32N4O2S — CID 166183031

IUPAC3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)NCC2CCCN(C(=O)NCC(C)Cc3cccs3)C2)cc1
InChIInChI=1S/C23H32N4O2S/c1-17-7-9-20(10-8-17)26-22(28)24-15-19-5-3-11-27(16-19)23(29)25-14-18(2)13-21-6-4-12-30-21/h4,6-10,12,18-19H,3,5,11,13-16H2,1-2H3,(H,25,29)(H2,24,26,28)
InChIKeyOMLYTSJMDJOFGI-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.48
Rot. Bonds7

About 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide

3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide (PubChem CID 166183031) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide
PubChem CID166183031
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)NCC2CCCN(C(=O)NCC(C)Cc3cccs3)C2)cc1
InChIInChI=1S/C23H32N4O2S/c1-17-7-9-20(10-8-17)26-22(28)24-15-19-5-3-11-27(16-19)23(29)25-14-18(2)13-21-6-4-12-30-21/h4,6-10,12,18-19H,3,5,11,13-16H2,1-2H3,(H,25,29)(H2,24,26,28)
InChIKeyOMLYTSJMDJOFGI-UHFFFAOYSA-N
XLogP4.48
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide with MolForge

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Related Compounds

(3S)-3-(dimethylamino)-N-[(2S)-2-methyl-3-thiophen-2-ylpropyl]piperidine-1-carboxamide
CID 95967512
1-(4-methylphenyl)-3-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
CID 52523350
1-(4-methylphenyl)-3-[[1-(piperidine-4-carbonyl)piperidin-3-yl]methyl]urea
CID 119310828
(3S)-3-(1H-imidazol-2-yl)-N-[(2R)-2-methyl-3-thiophen-2-ylpropyl]piperidine-1-carboxamide
CID 95967517
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[[(4-methylphenyl)carbamoylamino]methyl]piperidine-1-carboxamide
CID 166183005
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
1-methyl-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-3-[(2S)-2-methyl-3-thiophen-2-ylpropyl]urea
CID 95967477
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
(2R)-2-(hydroxymethyl)-N-[(2R)-2-methyl-3-thiophen-2-ylpropyl]pyrrolidine-1-carboxamide
CID 95967500
1-(4-methylphenyl)-3-[[1-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl]urea
CID 56510080
1-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2S)-2-methyl-3-thiophen-2-ylpropyl]urea
CID 124744508
N-[[(3S)-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 97216650

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide?
The IUPAC name of 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide (CID 166183031) is 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide?
The canonical SMILES for 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide is Cc1ccc(NC(=O)NCC2CCCN(C(=O)NCC(C)Cc3cccs3)C2)cc1.
What is the InChIKey of 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide?
The InChIKey is OMLYTSJMDJOFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-17-7-9-20(10-8-17)26-22(28)24-15-19-5-3-11-27(16-19)23(29)25-14-18(2)13-21-6-4-12-30-21/h4,6-10,12,18-19H,3,5,11,13-16H2,1-2H3,(H,25,29)(H2,24,26,28).
What are the key properties of 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide?
3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methylphenyl)carbamoylamino]methyl]-N-(2-methyl-3-thiophen-2-ylpropyl)piperidine-1-carboxamide is sourced from PubChem (CID 166183031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).