[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone

C24H26ClN3OS — CID 138740602

IUPAC[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone
SMILESCc1nc2c(C)c(C(=O)N3CCN4C[C@@H](c5ccc(Cl)cc5)CC[C@@H]4C3)ccc2s1
InChIInChI=1S/C24H26ClN3OS/c1-15-21(9-10-22-23(15)26-16(2)30-22)24(29)28-12-11-27-13-18(5-8-20(27)14-28)17-3-6-19(25)7-4-17/h3-4,6-7,9-10,18,20H,5,8,11-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyAUYANRWCLFNAIJ-AZUAARDMSA-N
MW440.01 g/mol
LogP5.27
Rot. Bonds2

About [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone

[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone (PubChem CID 138740602) has the molecular formula C24H26ClN3OS and a molecular weight of 440.01 g/mol. Its IUPAC name is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone
PubChem CID138740602
Molecular FormulaC24H26ClN3OS
Molecular Weight440.01 g/mol
Exact Mass439.15
IUPAC Name[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone
SMILESCc1nc2c(C)c(C(=O)N3CCN4C[C@@H](c5ccc(Cl)cc5)CC[C@@H]4C3)ccc2s1
InChIInChI=1S/C24H26ClN3OS/c1-15-21(9-10-22-23(15)26-16(2)30-22)24(29)28-12-11-27-13-18(5-8-20(27)14-28)17-3-6-19(25)7-4-17/h3-4,6-7,9-10,18,20H,5,8,11-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyAUYANRWCLFNAIJ-AZUAARDMSA-N
XLogP5.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone with MolForge

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Related Compounds

[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methylphenyl)methanone
CID 138740245
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-[1,2]thiazolo[5,4-b]pyridin-5-yl)methanone
CID 138740241
[7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2-chloro-3-methoxyphenyl)methanone
CID 155457020
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41027463
3-[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-2-chlorobenzonitrile
CID 138740520
3-(4-chlorophenyl)-1-cyclopropylpyrrolidine
CID 171633097
[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(1H-indazol-5-yl)methanone
CID 175867577
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
[(7R,9aR)-7-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(3-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 155769810
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 7577748

Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone?
The IUPAC name of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone (CID 138740602) is [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone.
What is the SMILES notation for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone?
The canonical SMILES for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone is Cc1nc2c(C)c(C(=O)N3CCN4C[C@@H](c5ccc(Cl)cc5)CC[C@@H]4C3)ccc2s1.
What is the InChIKey of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone?
The InChIKey is AUYANRWCLFNAIJ-AZUAARDMSA-N. The full InChI is InChI=1S/C24H26ClN3OS/c1-15-21(9-10-22-23(15)26-16(2)30-22)24(29)28-12-11-27-13-18(5-8-20(27)14-28)17-3-6-19(25)7-4-17/h3-4,6-7,9-10,18,20H,5,8,11-14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone?
[(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone has a molecular weight of 440.01 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-(4-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(2,4-dimethyl-1,3-benzothiazol-5-yl)methanone is sourced from PubChem (CID 138740602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).