4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C19H21N3O3S — CID 3734021

IUPAC4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCCC2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C19H21N3O3S/c1-11-17-18(12-6-7-14-15(8-12)25-10-24-14)26-9-16(23)20-19(17)22(21-11)13-4-2-3-5-13/h6-8,13,18H,2-5,9-10H2,1H3,(H,20,23)
InChIKeyWOJUILBPSAQFQV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.81
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 3734021) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID3734021
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C2CCCC2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2
InChIInChI=1S/C19H21N3O3S/c1-11-17-18(12-6-7-14-15(8-12)25-10-24-14)26-9-16(23)20-19(17)22(21-11)13-4-2-3-5-13/h6-8,13,18H,2-5,9-10H2,1H3,(H,20,23)
InChIKeyWOJUILBPSAQFQV-UHFFFAOYSA-N
XLogP3.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 662274
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-methoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3292758
1-(2,2-Dimethyl-tetrahydro-pyran-4-yl)-4-(4-isopropoxy-phenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e] [1,4]thiazepin-7-one
CID 3830462
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 3845023
4-(1,3-Benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one
CID 665135
4-(3,4-dimethoxyphenyl)-1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 2967233
1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-(4-ethoxyphenyl)-3-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 3781011
4-(3-Methoxy-4-propoxyphenyl)-3-methyl-1-(3-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546835
4-(1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 135656059
4-(1,3-benzodioxol-5-yl)-1,3-diphenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2929168
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 4519318

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 3734021) is 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C2CCCC2)c2c1C(c1ccc3c(c1)OCO3)SCC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WOJUILBPSAQFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-17-18(12-6-7-14-15(8-12)25-10-24-14)26-9-16(23)20-19(17)22(21-11)13-4-2-3-5-13/h6-8,13,18H,2-5,9-10H2,1H3,(H,20,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 371.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 3734021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).