3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

C26H30N4O2S — CID 166381978

IUPAC3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
SMILESCC1CN(Cc2ccccc2)CC1CNC(=O)Nc1cccc(C(=O)NCc2cccs2)c1
InChIInChI=1S/C26H30N4O2S/c1-19-16-30(17-20-7-3-2-4-8-20)18-22(19)14-28-26(32)29-23-10-5-9-21(13-23)25(31)27-15-24-11-6-12-33-24/h2-13,19,22H,14-18H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyDUUGEHQWUPJPBZ-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.57
Rot. Bonds8

About 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 166381978) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID166381978
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
SMILESCC1CN(Cc2ccccc2)CC1CNC(=O)Nc1cccc(C(=O)NCc2cccs2)c1
InChIInChI=1S/C26H30N4O2S/c1-19-16-30(17-20-7-3-2-4-8-20)18-22(19)14-28-26(32)29-23-10-5-9-21(13-23)25(31)27-15-24-11-6-12-33-24/h2-13,19,22H,14-18H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyDUUGEHQWUPJPBZ-UHFFFAOYSA-N
XLogP4.57
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166382027
3-[(1-benzylpiperidin-2-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381990
N-benzyl-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 166355412
3-[[1-[benzyl(methyl)amino]-2-methylpropan-2-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 167922292
4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 166382022
2-(2-methylpropyl)-4-(3-phenylpropyl)-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 166382013
3-[2-[(3-bromophenyl)methyl-ethylamino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381923
3-[[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methyl]-N-phenylbenzamide
CID 146143912
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381996
3-[2-[(3-chlorophenyl)methyl-(2-hydroxyethyl)amino]ethylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381928
N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 42889236
3-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 167903850

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (CID 166381978) is 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is CC1CN(Cc2ccccc2)CC1CNC(=O)Nc1cccc(C(=O)NCc2cccs2)c1.
What is the InChIKey of 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is DUUGEHQWUPJPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-19-16-30(17-20-7-3-2-4-8-20)18-22(19)14-28-26(32)29-23-10-5-9-21(13-23)25(31)27-15-24-11-6-12-33-24/h2-13,19,22H,14-18H2,1H3,(H,27,31)(H2,28,29,32).
What are the key properties of 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 462.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 166381978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).