2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole

C22H18N8OS — CID 140991659

IUPAC2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole
SMILESC1=CC=C(S2(c3ccc[nH]3)C(c3ncco3)=NC(c3ncc[nH]3)=C2c2ccn[nH]2)NC=C1
InChIInChI=1S/C22H18N8OS/c1-2-5-16(23-8-3-1)32(17-6-4-9-24-17)19(15-7-10-28-30-15)18(20-25-11-12-26-20)29-22(32)21-27-13-14-31-21/h1-14,23-24H,(H,25,26)(H,28,30)
InChIKeyILMGKVAZGBNOPU-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.11
Rot. Bonds5

About 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole

2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole (PubChem CID 140991659) has the molecular formula C22H18N8OS and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole
PubChem CID140991659
Molecular FormulaC22H18N8OS
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC Name2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole
SMILESC1=CC=C(S2(c3ccc[nH]3)C(c3ncco3)=NC(c3ncc[nH]3)=C2c2ccn[nH]2)NC=C1
InChIInChI=1S/C22H18N8OS/c1-2-5-16(23-8-3-1)32(17-6-4-9-24-17)19(15-7-10-28-30-15)18(20-25-11-12-26-20)29-22(32)21-27-13-14-31-21/h1-14,23-24H,(H,25,26)(H,28,30)
InChIKeyILMGKVAZGBNOPU-UHFFFAOYSA-N
XLogP4.11
TPSA123.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole with MolForge

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Related Compounds

1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;thiophene
CID 68753727
2-[1-(1H-imidazol-2-yl)-1-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-5-(2H-triazol-4-yl)-1,3-thiazol-2-yl]-1,3-oxazole
CID 140987812
1H-imidazole;tris(1,3-oxazole);1H-pyrazole;bis(1H-pyrrole);1,3-thiazole
CID 161188806

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
The IUPAC name of 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole (CID 140991659) is 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole is C1=CC=C(S2(c3ccc[nH]3)C(c3ncco3)=NC(c3ncc[nH]3)=C2c2ccn[nH]2)NC=C1.
What is the InChIKey of 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
The InChIKey is ILMGKVAZGBNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8OS/c1-2-5-16(23-8-3-1)32(17-6-4-9-24-17)19(15-7-10-28-30-15)18(20-25-11-12-26-20)29-22(32)21-27-13-14-31-21/h1-14,23-24H,(H,25,26)(H,28,30).
What are the key properties of 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole?
2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole has a molecular weight of 442.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-azepin-2-yl)-4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-1,3-oxazole is sourced from PubChem (CID 140991659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).