N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide

C22H27N3O3S — CID 16613506

IUPACN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-29(28)16-17-6-5-7-18(14-17)22(27)24-20-10-12-25(13-11-20)15-21(26)23-19-8-3-2-4-9-19/h2-9,14,20H,10-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyHKJVRWXNSMDKCG-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.40
Rot. Bonds7

About N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide (PubChem CID 16613506) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide
PubChem CID16613506
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O3S/c1-29(28)16-17-6-5-7-18(14-17)22(27)24-20-10-12-25(13-11-20)15-21(26)23-19-8-3-2-4-9-19/h2-9,14,20H,10-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyHKJVRWXNSMDKCG-UHFFFAOYSA-N
XLogP2.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
CID 55761750
3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 119908377
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(dimethylamino)benzamide
CID 42014034
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
6-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]pyridine-2-carboxylic acid
CID 119180037
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 16589804
3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-N-ethylbenzamide
CID 8539004
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 3220730
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 16589746
1-[3-(methylsulfinylmethyl)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 18137390
N-[4-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-4-oxobutan-2-yl]benzamide
CID 24629855
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide?
The IUPAC name of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide (CID 16613506) is N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide?
The canonical SMILES for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide is CS(=O)Cc1cccc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c1.
What is the InChIKey of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide?
The InChIKey is HKJVRWXNSMDKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-29(28)16-17-6-5-7-18(14-17)22(27)24-20-10-12-25(13-11-20)15-21(26)23-19-8-3-2-4-9-19/h2-9,14,20H,10-13,15-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide?
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide has a molecular weight of 413.54 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-3-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 16613506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).