4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole

C18H20N4S — CID 154565148

IUPAC4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole
SMILESCn1nc2c(c1-c1ccccc1)CCN(Cc1cscn1)CC2
InChIInChI=1S/C18H20N4S/c1-21-18(14-5-3-2-4-6-14)16-7-9-22(10-8-17(16)20-21)11-15-12-23-13-19-15/h2-6,12-13H,7-11H2,1H3
InChIKeyXCVNTYCBDRPHTI-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.14
Rot. Bonds3

About 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole

4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole (PubChem CID 154565148) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole
PubChem CID154565148
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole
SMILESCn1nc2c(c1-c1ccccc1)CCN(Cc1cscn1)CC2
InChIInChI=1S/C18H20N4S/c1-21-18(14-5-3-2-4-6-14)16-7-9-22(10-8-17(16)20-21)11-15-12-23-13-19-15/h2-6,12-13H,7-11H2,1H3
InChIKeyXCVNTYCBDRPHTI-UHFFFAOYSA-N
XLogP3.14
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole (CID 154565148) is 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole is Cn1nc2c(c1-c1ccccc1)CCN(Cc1cscn1)CC2.
What is the InChIKey of 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole?
The InChIKey is XCVNTYCBDRPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-21-18(14-5-3-2-4-6-14)16-7-9-22(10-8-17(16)20-21)11-15-12-23-13-19-15/h2-6,12-13H,7-11H2,1H3.
What are the key properties of 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole?
4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole has a molecular weight of 324.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 154565148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).