2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

C26H28Cl2N4O5S — CID 178158430

IUPAC2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESCC1C(C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)N2CC3(COC(=O)N3)C2)c(Cl)c1
InChIInChI=1S/C26H28Cl2N4O5S/c1-16-17(2)32(9-8-31(16)20-5-3-4-19(27)11-20)24(34)18-6-7-22(21(28)10-18)38(36)12-23(33)30-13-26(14-30)15-37-25(35)29-26/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,29,35)
InChIKeyUFAQRXPISCCVCH-UHFFFAOYSA-N
MW579.51 g/mol
LogP3.16
Rot. Bonds5

About 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 178158430) has the molecular formula C26H28Cl2N4O5S and a molecular weight of 579.51 g/mol. Its IUPAC name is 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
PubChem CID178158430
Molecular FormulaC26H28Cl2N4O5S
Molecular Weight579.51 g/mol
Exact Mass578.12
IUPAC Name2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESCC1C(C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)N2CC3(COC(=O)N3)C2)c(Cl)c1
InChIInChI=1S/C26H28Cl2N4O5S/c1-16-17(2)32(9-8-31(16)20-5-3-4-19(27)11-20)24(34)18-6-7-22(21(28)10-18)38(36)12-23(33)30-13-26(14-30)15-37-25(35)29-26/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,29,35)
InChIKeyUFAQRXPISCCVCH-UHFFFAOYSA-N
XLogP3.16
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (CID 178158430) is 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is CC1C(C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)N2CC3(COC(=O)N3)C2)c(Cl)c1.
What is the InChIKey of 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is UFAQRXPISCCVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O5S/c1-16-17(2)32(9-8-31(16)20-5-3-4-19(27)11-20)24(34)18-6-7-22(21(28)10-18)38(36)12-23(33)30-13-26(14-30)15-37-25(35)29-26/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,29,35).
What are the key properties of 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 579.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-4-[4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 178158430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).