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

C22H27ClN4O2S — CID 127046087

IUPAC5-[5-chloro-4-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
SMILESCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIInChI=1S/C22H27ClN4O2S/c1-25-9-3-6-22(25)7-10-27(11-8-22)21-18(13-24-14-19(21)23)16-4-5-20-17(12-16)15-30(28,29)26(20)2/h4-5,12-14H,3,6-11,15H2,1-2H3
InChIKeySIWAQIAXQNZGEJ-UHFFFAOYSA-N
MW447.00 g/mol
LogP3.75
Rot. Bonds2

About 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

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 (PubChem CID 127046087) has the molecular formula C22H27ClN4O2S and a molecular weight of 447.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[5-chloro-4-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
PubChem CID127046087
Molecular FormulaC22H27ClN4O2S
Molecular Weight447.00 g/mol
Exact Mass446.15
IUPAC Name5-[5-chloro-4-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide
SMILESCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIInChI=1S/C22H27ClN4O2S/c1-25-9-3-6-22(25)7-10-27(11-8-22)21-18(13-24-14-19(21)23)16-4-5-20-17(12-16)15-30(28,29)26(20)2/h4-5,12-14H,3,6-11,15H2,1-2H3
InChIKeySIWAQIAXQNZGEJ-UHFFFAOYSA-N
XLogP3.75
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2.
What is the InChIKey of 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?
The InChIKey is SIWAQIAXQNZGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2S/c1-25-9-3-6-22(25)7-10-27(11-8-22)21-18(13-24-14-19(21)23)16-4-5-20-17(12-16)15-30(28,29)26(20)2/h4-5,12-14H,3,6-11,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 447.00 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127046087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).