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

C20H21ClN4O3S — CID 127046376

IUPAC8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2
InChIInChI=1S/C20H21ClN4O3S/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26/h1-2,9-11,24H,3-8,12H2,(H,23,26)
InChIKeyGCMACTQBSNIQGT-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.76
Rot. Bonds2

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

8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 127046376) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID127046376
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2
InChIInChI=1S/C20H21ClN4O3S/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26/h1-2,9-11,24H,3-8,12H2,(H,23,26)
InChIKeyGCMACTQBSNIQGT-UHFFFAOYSA-N
XLogP2.76
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 127046376) is 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2.
What is the InChIKey of 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is GCMACTQBSNIQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c21-16-11-22-10-15(13-1-2-17-14(9-13)12-29(27,28)24-17)18(16)25-7-4-20(5-8-25)3-6-23-19(20)26/h1-2,9-11,24H,3-8,12H2,(H,23,26).
What are the key properties of 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 432.93 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 127046376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).