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

C17H17N5OS — CID 154564074

IUPAC(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESNc1nc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cs1
InChIInChI=1S/C17H17N5OS/c18-17-19-14(10-24-17)16(23)22-8-6-12-13(7-9-22)20-21-15(12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,18,19)(H,20,21)
InChIKeyRDKDKULYJQZYTG-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.36
Rot. Bonds2

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

(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154564074) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Name(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID154564074
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESNc1nc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cs1
InChIInChI=1S/C17H17N5OS/c18-17-19-14(10-24-17)16(23)22-8-6-12-13(7-9-22)20-21-15(12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,18,19)(H,20,21)
InChIKeyRDKDKULYJQZYTG-UHFFFAOYSA-N
XLogP2.36
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of (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) is (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is Nc1nc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3CC2)cs1.
What is the InChIKey of (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is RDKDKULYJQZYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c18-17-19-14(10-24-17)16(23)22-8-6-12-13(7-9-22)20-21-15(12)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,18,19)(H,20,21).
What are the key properties of (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
(2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 339.42 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-thiazol-4-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154564074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).