1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H21Cl2N3OS — CID 3873061

IUPAC1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCCCC2)c2c1C(c1ccc(Cl)cc1Cl)SCC(=O)N2
InChIInChI=1S/C19H21Cl2N3OS/c1-11-17-18(14-8-7-12(20)9-15(14)21)26-10-16(25)22-19(17)24(23-11)13-5-3-2-4-6-13/h7-9,13,18H,2-6,10H2,1H3,(H,22,25)
InChIKeyOLECGOUPRBODDO-UHFFFAOYSA-N
MW410.37 g/mol
LogP5.78
Rot. Bonds2

About 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 3873061) has the molecular formula C19H21Cl2N3OS and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID3873061
Molecular FormulaC19H21Cl2N3OS
Molecular Weight410.37 g/mol
Exact Mass409.08
IUPAC Name1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCCCC2)c2c1C(c1ccc(Cl)cc1Cl)SCC(=O)N2
InChIInChI=1S/C19H21Cl2N3OS/c1-11-17-18(14-8-7-12(20)9-15(14)21)26-10-16(25)22-19(17)24(23-11)13-5-3-2-4-6-13/h7-9,13,18H,2-6,10H2,1H3,(H,22,25)
InChIKeyOLECGOUPRBODDO-UHFFFAOYSA-N
XLogP5.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one 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 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 3873061) is 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCCCC2)c2c1C(c1ccc(Cl)cc1Cl)SCC(=O)N2.
What is the InChIKey of 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is OLECGOUPRBODDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3OS/c1-11-17-18(14-8-7-12(20)9-15(14)21)26-10-16(25)22-19(17)24(23-11)13-5-3-2-4-6-13/h7-9,13,18H,2-6,10H2,1H3,(H,22,25).
What are the key properties of 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 410.37 g/mol, XLogP of 5.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(2,4-dichlorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 3873061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).