2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone

C17H22Cl2N2OS — CID 15730161

IUPAC2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCSCC1CN1CCCC1
InChIInChI=1S/C17H22Cl2N2OS/c18-15-4-3-13(9-16(15)19)10-17(22)21-7-8-23-12-14(21)11-20-5-1-2-6-20/h3-4,9,14H,1-2,5-8,10-12H2
InChIKeyTWYZGRDJFIVNGN-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.58
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone

2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone (PubChem CID 15730161) has the molecular formula C17H22Cl2N2OS and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
PubChem CID15730161
Molecular FormulaC17H22Cl2N2OS
Molecular Weight373.35 g/mol
Exact Mass372.08
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCSCC1CN1CCCC1
InChIInChI=1S/C17H22Cl2N2OS/c18-15-4-3-13(9-16(15)19)10-17(22)21-7-8-23-12-14(21)11-20-5-1-2-6-20/h3-4,9,14H,1-2,5-8,10-12H2
InChIKeyTWYZGRDJFIVNGN-UHFFFAOYSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-pyridin-3-yl-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 18915165
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834
but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
CID 67916880
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone (CID 15730161) is 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCSCC1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone?
The InChIKey is TWYZGRDJFIVNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2OS/c18-15-4-3-13(9-16(15)19)10-17(22)21-7-8-23-12-14(21)11-20-5-1-2-6-20/h3-4,9,14H,1-2,5-8,10-12H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone has a molecular weight of 373.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone is sourced from PubChem (CID 15730161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).