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

C25H33ClN4O4S2 — CID 127046294

IUPAC5-[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
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCCN4CCCS(C)(=O)=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C25H33ClN4O4S2/c1-28-23-6-5-19(15-20(23)18-36(28,33)34)21-16-27-17-22(26)24(21)29-12-8-25(9-13-29)7-3-10-30(25)11-4-14-35(2,31)32/h5-6,15-17H,3-4,7-14,18H2,1-2H3
InChIKeyBRXPEZGPMOEOCA-UHFFFAOYSA-N
MW553.15 g/mol
LogP3.55
Rot. Bonds6

About 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

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 (PubChem CID 127046294) has the molecular formula C25H33ClN4O4S2 and a molecular weight of 553.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID127046294
Molecular FormulaC25H33ClN4O4S2
Molecular Weight553.15 g/mol
Exact Mass552.16
IUPAC Name5-[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
SMILESCN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCCN4CCCS(C)(=O)=O)CC3)cc2CS1(=O)=O
InChIInChI=1S/C25H33ClN4O4S2/c1-28-23-6-5-19(15-20(23)18-36(28,33)34)21-16-27-17-22(26)24(21)29-12-8-25(9-13-29)7-3-10-30(25)11-4-14-35(2,31)32/h5-6,15-17H,3-4,7-14,18H2,1-2H3
InChIKeyBRXPEZGPMOEOCA-UHFFFAOYSA-N
XLogP3.55
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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-(3-methylsulfonylpropyl)-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-(3-methylsulfonylpropyl)-1,8-diazaspiro[4.5]decan-8-yl]-3-pyridinyl]-1-methyl-3H-2,1-benzothiazole 2,2-dioxide (CID 127046294) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCCN4CCCS(C)(=O)=O)CC3)cc2CS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is BRXPEZGPMOEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4S2/c1-28-23-6-5-19(15-20(23)18-36(28,33)34)21-16-27-17-22(26)24(21)29-12-8-25(9-13-29)7-3-10-30(25)11-4-14-35(2,31)32/h5-6,15-17H,3-4,7-14,18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 553.15 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127046294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).