8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H25ClN4O4S — CID 127047300

IUPAC8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)OC(=O)NC4(C)C)cc2CS1(=O)=O
InChIInChI=1S/C22H25ClN4O4S/c1-21(2)22(31-20(28)25-21)6-8-27(9-7-22)19-16(11-24-12-17(19)23)14-4-5-18-15(10-14)13-32(29,30)26(18)3/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,28)
InChIKeyAIOXFJJODLAAIZ-UHFFFAOYSA-N
MW476.99 g/mol
LogP3.54
Rot. Bonds2

About 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 127047300) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID127047300
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)OC(=O)NC4(C)C)cc2CS1(=O)=O
InChIInChI=1S/C22H25ClN4O4S/c1-21(2)22(31-20(28)25-21)6-8-27(9-7-22)19-16(11-24-12-17(19)23)14-4-5-18-15(10-14)13-32(29,30)26(18)3/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,28)
InChIKeyAIOXFJJODLAAIZ-UHFFFAOYSA-N
XLogP3.54
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 127047300) is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)OC(=O)NC4(C)C)cc2CS1(=O)=O.
What is the InChIKey of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is AIOXFJJODLAAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-21(2)22(31-20(28)25-21)6-8-27(9-7-22)19-16(11-24-12-17(19)23)14-4-5-18-15(10-14)13-32(29,30)26(18)3/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,28).
What are the key properties of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 476.99 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 127047300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).