1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one

C16H21Cl2N3O3S — CID 71819730

IUPAC1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESCOc1cc(Cl)c(Cl)cc1NCC(=O)N1CCN(C(=O)CCS)CC1
InChIInChI=1S/C16H21Cl2N3O3S/c1-24-14-9-12(18)11(17)8-13(14)19-10-16(23)21-5-3-20(4-6-21)15(22)2-7-25/h8-9,19,25H,2-7,10H2,1H3
InChIKeyMYMCCOOGGSFCRG-UHFFFAOYSA-N
MW406.34 g/mol
LogP2.40
Rot. Bonds6

About 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one

1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one (PubChem CID 71819730) has the molecular formula C16H21Cl2N3O3S and a molecular weight of 406.34 g/mol. Its IUPAC name is 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
PubChem CID71819730
Molecular FormulaC16H21Cl2N3O3S
Molecular Weight406.34 g/mol
Exact Mass405.07
IUPAC Name1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
SMILESCOc1cc(Cl)c(Cl)cc1NCC(=O)N1CCN(C(=O)CCS)CC1
InChIInChI=1S/C16H21Cl2N3O3S/c1-24-14-9-12(18)11(17)8-13(14)19-10-16(23)21-5-3-20(4-6-21)15(22)2-7-25/h8-9,19,25H,2-7,10H2,1H3
InChIKeyMYMCCOOGGSFCRG-UHFFFAOYSA-N
XLogP2.40
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
CID 134605304
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014463
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 39964978
N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide
CID 176855027
2-(4-chloro-3-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107621589
2-(3-chloro-4-methoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28570686
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
CID 90460456
4-(4-acetylpiperazin-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-4-oxobutanamide
CID 9162779
2-(4-chloro-2-methoxy-5-methylanilino)-1-(2-methylmorpholin-4-yl)ethanone
CID 51111589

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one (CID 71819730) is 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one is COc1cc(Cl)c(Cl)cc1NCC(=O)N1CCN(C(=O)CCS)CC1.
What is the InChIKey of 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is MYMCCOOGGSFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3S/c1-24-14-9-12(18)11(17)8-13(14)19-10-16(23)21-5-3-20(4-6-21)15(22)2-7-25/h8-9,19,25H,2-7,10H2,1H3.
What are the key properties of 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one?
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 406.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 71819730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).