[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate

C23H32ClN3O4S — CID 67587922

IUPAC[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCC1CCCN1C1CCN(C(=O)OC[C@H]2CCC[C@H]3c4cc(Cl)ccc4S(=O)(=O)N23)CC1
InChIInChI=1S/C23H32ClN3O4S/c1-16-4-3-11-26(16)18-9-12-25(13-10-18)23(28)31-15-19-5-2-6-21-20-14-17(24)7-8-22(20)32(29,30)27(19)21/h7-8,14,16,18-19,21H,2-6,9-13,15H2,1H3/t16?,19-,21+/m1/s1
InChIKeySLSWTSLPMVEAGU-MDFYDDKXSA-N
MW482.05 g/mol
LogP4.02
Rot. Bonds3

About [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate

[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate (PubChem CID 67587922) has the molecular formula C23H32ClN3O4S and a molecular weight of 482.05 g/mol. Its IUPAC name is [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate
PubChem CID67587922
Molecular FormulaC23H32ClN3O4S
Molecular Weight482.05 g/mol
Exact Mass481.18
IUPAC Name[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate
SMILESCC1CCCN1C1CCN(C(=O)OC[C@H]2CCC[C@H]3c4cc(Cl)ccc4S(=O)(=O)N23)CC1
InChIInChI=1S/C23H32ClN3O4S/c1-16-4-3-11-26(16)18-9-12-25(13-10-18)23(28)31-15-19-5-2-6-21-20-14-17(24)7-8-22(20)32(29,30)27(19)21/h7-8,14,16,18-19,21H,2-6,9-13,15H2,1H3/t16?,19-,21+/m1/s1
InChIKeySLSWTSLPMVEAGU-MDFYDDKXSA-N
XLogP4.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.05
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate 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 [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate (CID 67587922) is [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate is CC1CCCN1C1CCN(C(=O)OC[C@H]2CCC[C@H]3c4cc(Cl)ccc4S(=O)(=O)N23)CC1.
What is the InChIKey of [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate?
The InChIKey is SLSWTSLPMVEAGU-MDFYDDKXSA-N. The full InChI is InChI=1S/C23H32ClN3O4S/c1-16-4-3-11-26(16)18-9-12-25(13-10-18)23(28)31-15-19-5-2-6-21-20-14-17(24)7-8-22(20)32(29,30)27(19)21/h7-8,14,16,18-19,21H,2-6,9-13,15H2,1H3/t16?,19-,21+/m1/s1.
What are the key properties of [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate?
[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate has a molecular weight of 482.05 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(2-methylpyrrolidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67587922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).