2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one

C19H25Cl2N3O2S — CID 60530288

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCCC1C(=O)N1CCN(C)CC1
InChIInChI=1S/C19H25Cl2N3O2S/c1-13(27-17-12-14(20)5-6-15(17)21)18(25)24-7-3-4-16(24)19(26)23-10-8-22(2)9-11-23/h5-6,12-13,16H,3-4,7-11H2,1-2H3
InChIKeyZNAYYUWYTTXEMM-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.24
Rot. Bonds4

About 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one

2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 60530288) has the molecular formula C19H25Cl2N3O2S and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID60530288
Molecular FormulaC19H25Cl2N3O2S
Molecular Weight430.40 g/mol
Exact Mass429.10
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCCC1C(=O)N1CCN(C)CC1
InChIInChI=1S/C19H25Cl2N3O2S/c1-13(27-17-12-14(20)5-6-15(17)21)18(25)24-7-3-4-16(24)19(26)23-10-8-22(2)9-11-23/h5-6,12-13,16H,3-4,7-11H2,1-2H3
InChIKeyZNAYYUWYTTXEMM-UHFFFAOYSA-N
XLogP3.24
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859316
[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 95282111
2-(4-chlorophenyl)-1-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248358
2-(4-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94248357
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119562178
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]propan-1-one
CID 56544883
2-(2-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94161042
[(2S)-1-(2,5-difluorobenzoyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 94161022
(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 66262701
6-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174589
2-(2,5-dichlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119540699

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 60530288) is 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one is CC(Sc1cc(Cl)ccc1Cl)C(=O)N1CCCC1C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZNAYYUWYTTXEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N3O2S/c1-13(27-17-12-14(20)5-6-15(17)21)18(25)24-7-3-4-16(24)19(26)23-10-8-22(2)9-11-23/h5-6,12-13,16H,3-4,7-11H2,1-2H3.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 430.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 60530288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).