4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C15H23N3OS — CID 135634427

IUPAC4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CSC2C1CCCCC1
InChIInChI=1S/C15H23N3OS/c1-10(2)18-15-12(8-16-18)14(20-9-13(19)17-15)11-6-4-3-5-7-11/h8,10-11,14H,3-7,9H2,1-2H3,(H,17,19)
InChIKeyZPWZRXOLMJWJCI-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.77
Rot. Bonds2

About 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634427) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634427
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CSC2C1CCCCC1
InChIInChI=1S/C15H23N3OS/c1-10(2)18-15-12(8-16-18)14(20-9-13(19)17-15)11-6-4-3-5-7-11/h8,10-11,14H,3-7,9H2,1-2H3,(H,17,19)
InChIKeyZPWZRXOLMJWJCI-UHFFFAOYSA-N
XLogP3.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634427) is 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)n1ncc2c1NC(=O)CSC2C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ZPWZRXOLMJWJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-10(2)18-15-12(8-16-18)14(20-9-13(19)17-15)11-6-4-3-5-7-11/h8,10-11,14H,3-7,9H2,1-2H3,(H,17,19).
What are the key properties of 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 293.44 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).