3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide

C17H24N2OS2 — CID 72851048

IUPAC3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CC2CCN(C3CSCCSC3)C2)c1
InChIInChI=1S/C17H24N2OS2/c18-17(20)15-3-1-2-13(9-15)8-14-4-5-19(10-14)16-11-21-6-7-22-12-16/h1-3,9,14,16H,4-8,10-12H2,(H2,18,20)
InChIKeyJTHAMQFFKIAJCI-UHFFFAOYSA-N
MW336.53 g/mol
LogP2.50
Rot. Bonds4

About 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide

3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 72851048) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID72851048
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CC2CCN(C3CSCCSC3)C2)c1
InChIInChI=1S/C17H24N2OS2/c18-17(20)15-3-1-2-13(9-15)8-14-4-5-19(10-14)16-11-21-6-7-22-12-16/h1-3,9,14,16H,4-8,10-12H2,(H2,18,20)
InChIKeyJTHAMQFFKIAJCI-UHFFFAOYSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3S)-1-(azepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]benzamide
CID 95719377
3-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 97134086
3-[[(3R)-1-[2-(azepan-1-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95711699
3-[[(3S)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidin-3-yl]methyl]benzamide
CID 95717628
3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 56912426
3-[[(3R)-1-[2-[cyclopentyl(methyl)amino]acetyl]pyrrolidin-3-yl]methyl]benzamide
CID 95728061
3-(thian-3-ylmethyl)benzoic acid
CID 105498140
3-[(thiolan-3-ylmethylamino)methyl]benzamide
CID 107131427
3-[[(3R)-1-(4-sulfamoylbutanoyl)pyrrolidin-3-yl]methyl]benzamide
CID 95724298
3-[[1-[3-[ethyl(methyl)amino]propanoyl]pyrrolidin-3-yl]methyl]benzamide
CID 86283537
3-[[1-(4-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 56911925
1-[3-[(1-methylpyrrolidin-3-yl)methyl]phenyl]ethanone
CID 105471558

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide (CID 72851048) is 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide is NC(=O)c1cccc(CC2CCN(C3CSCCSC3)C2)c1.
What is the InChIKey of 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is JTHAMQFFKIAJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c18-17(20)15-3-1-2-13(9-15)8-14-4-5-19(10-14)16-11-21-6-7-22-12-16/h1-3,9,14,16H,4-8,10-12H2,(H2,18,20).
What are the key properties of 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide?
3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 336.53 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,4-dithiepan-6-yl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 72851048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).