1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C15H23N3OS — CID 135634087

IUPAC1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)CC1SCC(=O)Nc2c1cnn2C1CCCC1
InChIInChI=1S/C15H23N3OS/c1-10(2)7-13-12-8-16-18(11-5-3-4-6-11)15(12)17-14(19)9-20-13/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,19)
InChIKeyWKDJJVSSQSIOEV-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.77
Rot. Bonds3

About 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634087) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634087
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)CC1SCC(=O)Nc2c1cnn2C1CCCC1
InChIInChI=1S/C15H23N3OS/c1-10(2)7-13-12-8-16-18(11-5-3-4-6-11)15(12)17-14(19)9-20-13/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,19)
InChIKeyWKDJJVSSQSIOEV-UHFFFAOYSA-N
XLogP3.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634087) is 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)CC1SCC(=O)Nc2c1cnn2C1CCCC1.
What is the InChIKey of 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is WKDJJVSSQSIOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-10(2)7-13-12-8-16-18(11-5-3-4-6-11)15(12)17-14(19)9-20-13/h8,10-11,13H,3-7,9H2,1-2H3,(H,17,19).
What are the key properties of 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 293.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-(2-methylpropyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).