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

C18H19N5OS — CID 154570344

IUPAC(2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1csc(N)n1)CC2
InChIInChI=1S/C18H19N5OS/c1-22-15-8-10-23(17(24)14-11-25-18(19)20-14)9-7-13(15)16(21-22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,19,20)
InChIKeyZGHDCXAUVDOFKL-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.37
Rot. Bonds2

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

(2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154570344) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID154570344
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name(2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
SMILESCn1nc(-c2ccccc2)c2c1CCN(C(=O)c1csc(N)n1)CC2
InChIInChI=1S/C18H19N5OS/c1-22-15-8-10-23(17(24)14-11-25-18(19)20-14)9-7-13(15)16(21-22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,19,20)
InChIKeyZGHDCXAUVDOFKL-UHFFFAOYSA-N
XLogP2.37
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyrazine-2-carboxamide
CID 154569925
(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154564074
5-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)-1H-pyrazin-2-one
CID 154820489
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154563924
3-amino-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154570958
2-hydroxy-1-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154567137
2-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)benzonitrile
CID 146040248
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(1H-pyrazol-5-yl)methanone
CID 154566533
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154568281
(5-hydroxy-3-pyridinyl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 154566383
1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
CID 155918911
[3-(dimethylamino)phenyl]-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042703

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone (CID 154570344) is (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1csc(N)n1)CC2.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is ZGHDCXAUVDOFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-22-15-8-10-23(17(24)14-11-25-18(19)20-14)9-7-13(15)16(21-22)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,19,20).
What are the key properties of (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone?
(2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 353.45 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154570344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).