2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide

C15H22N2OS — CID 107029176

IUPAC2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCN1CCCC1
InChIInChI=1S/C15H22N2OS/c1-12-5-6-13(19)11-14(12)15(18)16-7-4-10-17-8-2-3-9-17/h5-6,11,19H,2-4,7-10H2,1H3,(H,16,18)
InChIKeyNFVRICVTZFFSKM-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.50
Rot. Bonds5

About 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide

2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide (PubChem CID 107029176) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
PubChem CID107029176
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCN1CCCC1
InChIInChI=1S/C15H22N2OS/c1-12-5-6-13(19)11-14(12)15(18)16-7-4-10-17-8-2-3-9-17/h5-6,11,19H,2-4,7-10H2,1H3,(H,16,18)
InChIKeyNFVRICVTZFFSKM-UHFFFAOYSA-N
XLogP2.50
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2-piperazin-1-ylethyl)-5-sulfanylbenzamide
CID 107024052
2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034729
2-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 60712545
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
CID 107323824
2-methyl-N-(3-sulfamoylpropyl)-5-sulfanylbenzamide
CID 107027336
2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)-5-sulfanylbenzamide
CID 107025186
N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107023995
N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107022178
3,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 142245309
5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride
CID 120647882
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide?
The IUPAC name of 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide (CID 107029176) is 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCCCN1CCCC1.
What is the InChIKey of 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide?
The InChIKey is NFVRICVTZFFSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12-5-6-13(19)11-14(12)15(18)16-7-4-10-17-8-2-3-9-17/h5-6,11,19H,2-4,7-10H2,1H3,(H,16,18).
What are the key properties of 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide?
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide has a molecular weight of 278.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107029176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).