3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

C26H30N4O3S — CID 166382027

IUPAC3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)NCc2cccs2)c1)NC1CN(Cc2ccccc2)CCC1CO
InChIInChI=1S/C26H30N4O3S/c31-18-21-11-12-30(16-19-6-2-1-3-7-19)17-24(21)29-26(33)28-22-9-4-8-20(14-22)25(32)27-15-23-10-5-13-34-23/h1-10,13-14,21,24,31H,11-12,15-18H2,(H,27,32)(H2,28,29,33)
InChIKeyKKMSBELAHLGDIK-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.68
Rot. Bonds8

About 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide

3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 166382027) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID166382027
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)NCc2cccs2)c1)NC1CN(Cc2ccccc2)CCC1CO
InChIInChI=1S/C26H30N4O3S/c31-18-21-11-12-30(16-19-6-2-1-3-7-19)17-24(21)29-26(33)28-22-9-4-8-20(14-22)25(32)27-15-23-10-5-13-34-23/h1-10,13-14,21,24,31H,11-12,15-18H2,(H,27,32)(H2,28,29,33)
InChIKeyKKMSBELAHLGDIK-UHFFFAOYSA-N
XLogP3.68
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3-phenylurea
CID 98775527
3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381978
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
4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 166382022
3-[[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-N-phenylbenzamide
CID 146128757
N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide
CID 97248022
1-[2-(hydroxymethyl)cyclohexyl]-3-(thiophen-2-ylmethyl)urea
CID 111630265
3-[[1-[benzyl(methyl)amino]-2-methylpropan-2-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 167922292
N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 42889236
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97328592
2-(2-methylpropyl)-4-(3-phenylpropyl)-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 166382013

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide (CID 166382027) is 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is O=C(Nc1cccc(C(=O)NCc2cccs2)c1)NC1CN(Cc2ccccc2)CCC1CO.
What is the InChIKey of 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is KKMSBELAHLGDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c31-18-21-11-12-30(16-19-6-2-1-3-7-19)17-24(21)29-26(33)28-22-9-4-8-20(14-22)25(32)27-15-23-10-5-13-34-23/h1-10,13-14,21,24,31H,11-12,15-18H2,(H,27,32)(H2,28,29,33).
What are the key properties of 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide?
3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 478.62 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 166382027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).