5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide

C24H31ClN4O3S — CID 117072462

IUPAC5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
SMILESCOCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIInChI=1S/C24H31ClN4O3S/c1-27-22-5-4-18(14-19(22)17-33(27,30)31)20-15-26-16-21(25)23(20)28-10-7-24(8-11-28)6-3-9-29(24)12-13-32-2/h4-5,14-16H,3,6-13,17H2,1-2H3
InChIKeyGRKOQLWARQVTPO-UHFFFAOYSA-N
MW491.06 g/mol
LogP3.76
Rot. Bonds5

About 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide

5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide (PubChem CID 117072462) has the molecular formula C24H31ClN4O3S and a molecular weight of 491.06 g/mol. Its IUPAC name is 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide.

Molecular Properties

Compound Name5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID117072462
Molecular FormulaC24H31ClN4O3S
Molecular Weight491.06 g/mol
Exact Mass490.18
IUPAC Name5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
SMILESCOCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIInChI=1S/C24H31ClN4O3S/c1-27-22-5-4-18(14-19(22)17-33(27,30)31)20-15-26-16-21(25)23(20)28-10-7-24(8-11-28)6-3-9-29(24)12-13-32-2/h4-5,14-16H,3,6-13,17H2,1-2H3
InChIKeyGRKOQLWARQVTPO-UHFFFAOYSA-N
XLogP3.76
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide with MolForge

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Related Compounds

8-[3-Chloranyl-5-[1-Methyl-2,2-Bis(Oxidanylidene)-3~{h}-2,1-Benzothiazol-5-Yl]pyridin-4-Yl]-1-Oxa-3,8-Diazaspiro[4.5]decan-2-One
CID 117072461
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
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
5-[5-chloro-4-[1-(3-methylsulfonylpropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
CID 127046294
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-5-yl)-4-pyridinyl]-4,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 127047300
1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-[2-(dimethylamino)ethyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 127046086
8-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127047299
1-[3-chloro-5-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
CID 118407981
1-[3-chloro-5-(2,2-dihydroxy-1-methyl-3H-2,1-benzothiazol-5-yl)-4-pyridinyl]-4-(methoxymethyl)piperidine-4-carbonitrile
CID 118394988

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
The IUPAC name of 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide (CID 117072462) is 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide.
What is the SMILES notation for 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
The canonical SMILES for 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide is COCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2.
What is the InChIKey of 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
The InChIKey is GRKOQLWARQVTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3S/c1-27-22-5-4-18(14-19(22)17-33(27,30)31)20-15-26-16-21(25)23(20)28-10-7-24(8-11-28)6-3-9-29(24)12-13-32-2/h4-5,14-16H,3,6-13,17H2,1-2H3.
What are the key properties of 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide?
5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide has a molecular weight of 491.06 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide is sourced from PubChem (CID 117072462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).