(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone

C20H26Cl2N2OS — CID 18914955

IUPAC(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
SMILESO=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCCC1
InChIInChI=1S/C20H26Cl2N2OS/c21-18-10-14-4-5-16(17(14)11-19(18)22)20(25)24-8-9-26-13-15(24)12-23-6-2-1-3-7-23/h10-11,15-16H,1-9,12-13H2
InChIKeyVLDYDFWMBTYEDY-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.45
Rot. Bonds3

About (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone

(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone (PubChem CID 18914955) has the molecular formula C20H26Cl2N2OS and a molecular weight of 413.41 g/mol. Its IUPAC name is (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone.

Molecular Properties

Compound Name(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
PubChem CID18914955
Molecular FormulaC20H26Cl2N2OS
Molecular Weight413.41 g/mol
Exact Mass412.11
IUPAC Name(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
SMILESO=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCCC1
InChIInChI=1S/C20H26Cl2N2OS/c21-18-10-14-4-5-16(17(14)11-19(18)22)20(25)24-8-9-26-13-15(24)12-23-6-2-1-3-7-23/h10-11,15-16H,1-9,12-13H2
InChIKeyVLDYDFWMBTYEDY-UHFFFAOYSA-N
XLogP4.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915119
(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(morpholin-4-ylmethyl)thiomorpholin-4-yl]methanone
CID 19830716
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 18915106
1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
CID 142636132
(3R)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132410
(5-bromo-2-chlorophenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568815
(3S)-5,6-dichloro-3-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one;hydrochloride
CID 67720494
2-pyridin-3-yl-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 18915165
4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15132423
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
5,6-dichloro-3-[2-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 18915180

Frequently Asked Questions

What is the IUPAC name of (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The IUPAC name of (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone (CID 18914955) is (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone.
What is the SMILES notation for (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The canonical SMILES for (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone is O=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCCC1.
What is the InChIKey of (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The InChIKey is VLDYDFWMBTYEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2OS/c21-18-10-14-4-5-16(17(14)11-19(18)22)20(25)24-8-9-26-13-15(24)12-23-6-2-1-3-7-23/h10-11,15-16H,1-9,12-13H2.
What are the key properties of (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone has a molecular weight of 413.41 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone is sourced from PubChem (CID 18914955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).