2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride

C20H28Cl3N3OS — CID 19898847

IUPAC2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)NCCS2
InChIInChI=1S/C20H27Cl2N3OS.ClH/c21-17-4-3-15(11-18(17)22)12-19(26)25-9-5-20(23-6-10-27-20)13-16(25)14-24-7-1-2-8-24;/h3-4,11,16,23H,1-2,5-10,12-14H2;1H
InChIKeyFBEBOCFKZHOJEM-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.08
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride

2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride (PubChem CID 19898847) has the molecular formula C20H28Cl3N3OS and a molecular weight of 464.89 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride
PubChem CID19898847
Molecular FormulaC20H28Cl3N3OS
Molecular Weight464.89 g/mol
Exact Mass463.10
IUPAC Name2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)NCCS2
InChIInChI=1S/C20H27Cl2N3OS.ClH/c21-17-4-3-15(11-18(17)22)12-19(26)25-9-5-20(23-6-10-27-20)13-16(25)14-24-7-1-2-8-24;/h3-4,11,16,23H,1-2,5-10,12-14H2;1H
InChIKeyFBEBOCFKZHOJEM-UHFFFAOYSA-N
XLogP4.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride (CID 19898847) is 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)NCCS2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride?
The InChIKey is FBEBOCFKZHOJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3OS.ClH/c21-17-4-3-15(11-18(17)22)12-19(26)25-9-5-20(23-6-10-27-20)13-16(25)14-24-7-1-2-8-24;/h3-4,11,16,23H,1-2,5-10,12-14H2;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride has a molecular weight of 464.89 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone;hydrochloride is sourced from PubChem (CID 19898847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).