N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide

C21H26N2OS — CID 56555924

IUPACN-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(SC(C)C)cc3)cc2)C1
InChIInChI=1S/C21H26N2OS/c1-15(2)25-20-10-4-17(5-11-20)21(24)22-18-6-8-19(9-7-18)23-13-12-16(3)14-23/h4-11,15-16H,12-14H2,1-3H3,(H,22,24)
InChIKeyHCVJMSBEJZETGM-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.29
Rot. Bonds5

About N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide

N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide (PubChem CID 56555924) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
PubChem CID56555924
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC NameN-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(SC(C)C)cc3)cc2)C1
InChIInChI=1S/C21H26N2OS/c1-15(2)25-20-10-4-17(5-11-20)21(24)22-18-6-8-19(9-7-18)23-13-12-16(3)14-23/h4-11,15-16H,12-14H2,1-3H3,(H,22,24)
InChIKeyHCVJMSBEJZETGM-UHFFFAOYSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 56555972
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
2-(4-methoxyphenyl)sulfanyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]propanamide
CID 56555956
4-acetamido-N-(4-propan-2-ylsulfanylphenyl)benzamide
CID 110793142
4-[(4-methylphenyl)sulfamoyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56557769
4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 56559076
3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556215
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
2-iodo-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559405
1-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]-3-[4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]urea
CID 95772566
4-chloro-3-(methanesulfonamido)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56557508

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide (CID 56555924) is N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide is CC1CCN(c2ccc(NC(=O)c3ccc(SC(C)C)cc3)cc2)C1.
What is the InChIKey of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
The InChIKey is HCVJMSBEJZETGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-15(2)25-20-10-4-17(5-11-20)21(24)22-18-6-8-19(9-7-18)23-13-12-16(3)14-23/h4-11,15-16H,12-14H2,1-3H3,(H,22,24).
What are the key properties of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide?
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide has a molecular weight of 354.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 56555924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).