N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide

C21H26ClN3O2S — CID 86937011

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccc(Cl)s2)CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H26ClN3O2S/c1-16-5-7-17(8-6-16)25(15-21(27)24-11-3-2-4-12-24)14-20(26)23-13-18-9-10-19(22)28-18/h5-10H,2-4,11-15H2,1H3,(H,23,26)
InChIKeyVHLBBMQZDQKFJW-UHFFFAOYSA-N
MW419.98 g/mol
LogP3.85
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide (PubChem CID 86937011) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide
PubChem CID86937011
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccc(Cl)s2)CC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H26ClN3O2S/c1-16-5-7-17(8-6-16)25(15-21(27)24-11-3-2-4-12-24)14-20(26)23-13-18-9-10-19(22)28-18/h5-10H,2-4,11-15H2,1H3,(H,23,26)
InChIKeyVHLBBMQZDQKFJW-UHFFFAOYSA-N
XLogP3.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 86906158
N-[(5-chlorothiophen-2-yl)methyl]-2-[N-(2-hydroxyethyl)anilino]acetamide
CID 111544047
N-tert-butyl-2-[methyl-[2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetyl]amino]acetamide
CID 86906125
N-(2-ethoxyphenyl)-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide
CID 86906090
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 51084818
2-[4-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]anilino]-1-piperidin-1-ylethanone
CID 75433703
2-[[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]-propylamino]-N-propylacetamide
CID 87018489
2-(4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetic acid
CID 46299967
N-[(5-chlorothiophen-2-yl)methyl]-3-methylpiperidine-1-carboxamide
CID 75813166
2-[[2-(azepan-1-yl)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588778
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]acetamide
CID 50988904

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide (CID 86937011) is N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide is Cc1ccc(N(CC(=O)NCc2ccc(Cl)s2)CC(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide?
The InChIKey is VHLBBMQZDQKFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-16-5-7-17(8-6-16)25(15-21(27)24-11-3-2-4-12-24)14-20(26)23-13-18-9-10-19(22)28-18/h5-10H,2-4,11-15H2,1H3,(H,23,26).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide has a molecular weight of 419.98 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)anilino)acetamide is sourced from PubChem (CID 86937011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).