1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C22H32ClN3O4S — CID 55953683

IUPAC1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H32ClN3O4S/c1-30-14-5-11-24-20(27)16-8-12-26(13-9-16)22(29)19(10-15-31-2)25-21(28)17-6-3-4-7-18(17)23/h3-4,6-7,16,19H,5,8-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyDVAQUBZJXPNRQB-UHFFFAOYSA-N
MW470.04 g/mol
LogP2.58
Rot. Bonds11

About 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 55953683) has the molecular formula C22H32ClN3O4S and a molecular weight of 470.04 g/mol. Its IUPAC name is 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID55953683
Molecular FormulaC22H32ClN3O4S
Molecular Weight470.04 g/mol
Exact Mass469.18
IUPAC Name1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H32ClN3O4S/c1-30-14-5-11-24-20(27)16-8-12-26(13-9-16)22(29)19(10-15-31-2)25-21(28)17-6-3-4-7-18(17)23/h3-4,6-7,16,19H,5,8-15H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyDVAQUBZJXPNRQB-UHFFFAOYSA-N
XLogP2.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55376070
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 95270236
N-(3-methoxypropyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 17465957
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
N-[1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 119412627
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55428907
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 55953683) is 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is DVAQUBZJXPNRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O4S/c1-30-14-5-11-24-20(27)16-8-12-26(13-9-16)22(29)19(10-15-31-2)25-21(28)17-6-3-4-7-18(17)23/h3-4,6-7,16,19H,5,8-15H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 470.04 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 55953683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).