(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone

C19H24Cl2N2O2S — CID 19830716

IUPAC(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone
SMILESO=C(C1CCc2c1ccc(Cl)c2Cl)N1CCSCC1CN1CCOCC1
InChIInChI=1S/C19H24Cl2N2O2S/c20-17-4-3-14-15(18(17)21)1-2-16(14)19(24)23-7-10-26-12-13(23)11-22-5-8-25-9-6-22/h3-4,13,16H,1-2,5-12H2
InChIKeyQEDWSTANYWMGFU-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.30
Rot. Bonds3

About (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone

(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone (PubChem CID 19830716) has the molecular formula C19H24Cl2N2O2S and a molecular weight of 415.39 g/mol. Its IUPAC name is (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone
PubChem CID19830716
Molecular FormulaC19H24Cl2N2O2S
Molecular Weight415.39 g/mol
Exact Mass414.09
IUPAC Name(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone
SMILESO=C(C1CCc2c1ccc(Cl)c2Cl)N1CCSCC1CN1CCOCC1
InChIInChI=1S/C19H24Cl2N2O2S/c20-17-4-3-14-15(18(17)21)1-2-16(14)19(24)23-7-10-26-12-13(23)11-22-5-8-25-9-6-22/h3-4,13,16H,1-2,5-12H2
InChIKeyQEDWSTANYWMGFU-UHFFFAOYSA-N
XLogP3.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914955
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353
5-[3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90569093
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105340
[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105367
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-naphthalen-1-ylmethanone
CID 90569209
(3R)-3-(morpholin-4-ylmethyl)-N-phenyl-1,4-thiazepane-4-carboxamide
CID 97105372
6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18915106

Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone?
The IUPAC name of (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone (CID 19830716) is (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone.
What is the SMILES notation for (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone?
The canonical SMILES for (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone is O=C(C1CCc2c1ccc(Cl)c2Cl)N1CCSCC1CN1CCOCC1.
What is the InChIKey of (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone?
The InChIKey is QEDWSTANYWMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O2S/c20-17-4-3-14-15(18(17)21)1-2-16(14)19(24)23-7-10-26-12-13(23)11-22-5-8-25-9-6-22/h3-4,13,16H,1-2,5-12H2.
What are the key properties of (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone?
(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone has a molecular weight of 415.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone is sourced from PubChem (CID 19830716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).