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

C20H27Cl2N3OS — CID 19898821

IUPAC2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)NCCS2
InChIInChI=1S/C20H27Cl2N3OS/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
InChIKeyGMLUNFQWMMDMHT-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.66
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone (PubChem CID 19898821) has the molecular formula C20H27Cl2N3OS and a molecular weight of 428.43 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.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
PubChem CID19898821
Molecular FormulaC20H27Cl2N3OS
Molecular Weight428.43 g/mol
Exact Mass427.13
IUPAC Name2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)NCCS2
InChIInChI=1S/C20H27Cl2N3OS/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
InChIKeyGMLUNFQWMMDMHT-UHFFFAOYSA-N
XLogP3.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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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?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone (CID 19898821) is 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone.
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?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone is 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?
The InChIKey is GMLUNFQWMMDMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3OS/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.
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?
2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 428.43 g/mol, XLogP of 3.66, 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 is sourced from PubChem (CID 19898821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).