1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone

C18H22ClN3OS — CID 154705417

IUPAC1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone
SMILESCc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C18H22ClN3OS/c1-13-3-2-4-15(11-13)22(18-6-5-16(20)24-18)14-7-9-21(10-8-14)17(23)12-19/h2-6,11,14H,7-10,12,20H2,1H3
InChIKeyPXSIBQDHUNJKFC-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.01
Rot. Bonds4

About 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone

1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone (PubChem CID 154705417) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone
PubChem CID154705417
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone
SMILESCc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C18H22ClN3OS/c1-13-3-2-4-15(11-13)22(18-6-5-16(20)24-18)14-7-9-21(10-8-14)17(23)12-19/h2-6,11,14H,7-10,12,20H2,1H3
InChIKeyPXSIBQDHUNJKFC-UHFFFAOYSA-N
XLogP4.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-chloro-1-[4-[(4-hydroxypiperidin-1-yl)-(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 154704360
1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
2-chloro-1-[3-fluoro-3-(3-methylphenyl)azetidin-1-yl]ethanone
CID 166425232
1-(4-amino-3-methylpiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 79880159
N-methyl-1-[2-(3-methylphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 113006248
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(3-methylphenyl)-1-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 57083305
1-amino-2-[2-(N,3-dimethylanilino)ethyl]cyclopentane-1-carboxamide
CID 79564155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone (CID 154705417) is 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone is Cc1cccc(N(c2ccc(N)s2)C2CCN(C(=O)CCl)CC2)c1.
What is the InChIKey of 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone?
The InChIKey is PXSIBQDHUNJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-13-3-2-4-15(11-13)22(18-6-5-16(20)24-18)14-7-9-21(10-8-14)17(23)12-19/h2-6,11,14H,7-10,12,20H2,1H3.
What are the key properties of 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone?
1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone has a molecular weight of 363.91 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N-(5-aminothiophen-2-yl)-3-methylanilino)piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 154705417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).