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

C20H26Cl2N2OS2 — CID 15123251

IUPAC2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)SCCS2
InChIInChI=1S/C20H26Cl2N2OS2/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
InChIKeySGEUQNMYMXIUJI-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.80
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone (PubChem CID 15123251) has the molecular formula C20H26Cl2N2OS2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone
PubChem CID15123251
Molecular FormulaC20H26Cl2N2OS2
Molecular Weight445.48 g/mol
Exact Mass444.09
IUPAC Name2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)SCCS2
InChIInChI=1S/C20H26Cl2N2OS2/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2
InChIKeySGEUQNMYMXIUJI-UHFFFAOYSA-N
XLogP4.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
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)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone (CID 15123251) is 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1CN1CCCC1)SCCS2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone?
The InChIKey is SGEUQNMYMXIUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2OS2/c21-17-4-3-15(11-18(17)22)12-19(25)24-8-5-20(26-9-10-27-20)13-16(24)14-23-6-1-2-7-23/h3-4,11,16H,1-2,5-10,12-14H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[7-(pyrrolidin-1-ylmethyl)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone has a molecular weight of 445.48 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 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)-1,4-dithia-8-azaspiro[4.5]decan-8-yl]ethanone is sourced from PubChem (CID 15123251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).