N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide

C26H31FN4O3S — CID 93200441

IUPACN-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](C(=O)N2CCCC2)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H31FN4O3S/c1-34-22-6-4-5-19(17-22)24(32)29-23(25(33)30-13-2-3-14-30)18-11-15-31(16-12-18)26(35)28-21-9-7-20(27)8-10-21/h4-10,17-18,23H,2-3,11-16H2,1H3,(H,28,35)(H,29,32)/t23-/m1/s1
InChIKeyUATUZJNCWSLJOZ-HSZRJFAPSA-N
MW498.62 g/mol
LogP3.66
Rot. Bonds6

About N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide

N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide (PubChem CID 93200441) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide
PubChem CID93200441
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC NameN-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](C(=O)N2CCCC2)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H31FN4O3S/c1-34-22-6-4-5-19(17-22)24(32)29-23(25(33)30-13-2-3-14-30)18-11-15-31(16-12-18)26(35)28-21-9-7-20(27)8-10-21/h4-10,17-18,23H,2-3,11-16H2,1H3,(H,28,35)(H,29,32)/t23-/m1/s1
InChIKeyUATUZJNCWSLJOZ-HSZRJFAPSA-N
XLogP3.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 46020740
3-methoxy-N-[(1S)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93198040
4-[(1R)-1-[(3-methoxybenzoyl)amino]-2-oxo-2-pyrrolidin-1-ylethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 93200337
N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46020757
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-oxo-2-piperidin-1-ylethyl]-3-methoxybenzamide
CID 93198046
3-methoxy-N-[(1R)-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]benzamide
CID 93198371
N-[2-(diethylamino)-1-[1-(ethylcarbamothioyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 46020741
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(diethylamino)-2-oxoethyl]-3-methoxybenzamide
CID 46019728
N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93200508
3-methoxy-N-[(1R)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]benzamide
CID 93198280
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-oxoethyl]-3-methoxybenzamide
CID 93198236
4-fluoro-N-[(1S)-2-oxo-1-(1-propanoylpiperidin-4-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 93196747

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide?
The IUPAC name of N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide (CID 93200441) is N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide?
The canonical SMILES for N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](C(=O)N2CCCC2)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide?
The InChIKey is UATUZJNCWSLJOZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-34-22-6-4-5-19(17-22)24(32)29-23(25(33)30-13-2-3-14-30)18-11-15-31(16-12-18)26(35)28-21-9-7-20(27)8-10-21/h4-10,17-18,23H,2-3,11-16H2,1H3,(H,28,35)(H,29,32)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide?
N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide has a molecular weight of 498.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methoxybenzamide is sourced from PubChem (CID 93200441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).