8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one

C21H22ClN5O3S — CID 118394996

IUPAC8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIInChI=1S/C21H22ClN5O3S/c1-13-21(20(28)25-24-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(H,25,28)
InChIKeyYQYMAYUQUXDUNP-UHFFFAOYSA-N
MW459.96 g/mol
LogP2.77
Rot. Bonds2

About 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118394996) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118394996
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIInChI=1S/C21H22ClN5O3S/c1-13-21(20(28)25-24-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(H,25,28)
InChIKeyYQYMAYUQUXDUNP-UHFFFAOYSA-N
XLogP2.77
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.77
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]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046538
8-(2-Amino-3-chloro-5-(1-methyl-2,2-dioxido-1,3-dihydrobenzo[c]isothiazol-5-yl)pyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 74222276
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118394959
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118407984
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 118408131
1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile
CID 127045941
5-[5-chloro-4-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
CID 127046087
5-[5-chloro-4-[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
CID 127046293
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
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-6-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 127046539
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one;2,2,2-trifluoroacetic acid
CID 127047249
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;2,2,2-trifluoroacetic acid
CID 127046375

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]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118394996) is 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one is CC1=NNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2.
What is the InChIKey of 8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is YQYMAYUQUXDUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-13-21(20(28)25-24-13)5-7-27(8-6-21)19-16(10-23-11-17(19)22)14-3-4-18-15(9-14)12-31(29,30)26(18)2/h3-4,9-11H,5-8,12H2,1-2H3,(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]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 459.96 g/mol, XLogP of 2.77, 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]-1-methyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118394996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).