3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide

C23H31N3O2S — CID 49056474

IUPAC3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NCC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)22(28)25-19-7-4-6-18(14-19)21(27)24-15-17-9-11-26(12-10-17)16-20-8-5-13-29-20/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyUVUURAHSXYSOHW-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.37
Rot. Bonds6

About 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide

3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 49056474) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
PubChem CID49056474
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
SMILESCC(C)(C)C(=O)Nc1cccc(C(=O)NCC2CCN(Cc3cccs3)CC2)c1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)22(28)25-19-7-4-6-18(14-19)21(27)24-15-17-9-11-26(12-10-17)16-20-8-5-13-29-20/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyUVUURAHSXYSOHW-UHFFFAOYSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896234
N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-1H-pyrrole-3-carboxamide
CID 59074854
3-(2,2-dimethylpropanoylamino)-N,N-bis(thiophen-2-ylmethyl)benzamide
CID 31841528
N'-(3,4-difluorophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887376
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzamide
CID 16896225
2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]propan-2-amine
CID 62591872
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
N-[(4-benzylmorpholin-2-yl)methyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 134057540
2-(5-methylthiophen-2-yl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 49055900
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865422
2-(3,4-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16896261

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide (CID 49056474) is 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide is CC(C)(C)C(=O)Nc1cccc(C(=O)NCC2CCN(Cc3cccs3)CC2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is UVUURAHSXYSOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-23(2,3)22(28)25-19-7-4-6-18(14-19)21(27)24-15-17-9-11-26(12-10-17)16-20-8-5-13-29-20/h4-8,13-14,17H,9-12,15-16H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide?
3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 413.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 49056474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).