(4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H23N5O2S — CID 59604748

IUPAC(4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1c(C(=O)N2CCOc3ccc(-c4ccc5c(c4)ncn5C)cc3C2)cc2scnc21
InChIInChI=1S/C25H23N5O2S/c1-3-30-21(12-23-24(30)27-15-33-23)25(31)29-8-9-32-22-7-5-16(10-18(22)13-29)17-4-6-20-19(11-17)26-14-28(20)2/h4-7,10-12,14-15H,3,8-9,13H2,1-2H3
InChIKeyFGFSEJUWNMXCJC-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.71
Rot. Bonds3

About (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604748) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604748
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name(4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCn1c(C(=O)N2CCOc3ccc(-c4ccc5c(c4)ncn5C)cc3C2)cc2scnc21
InChIInChI=1S/C25H23N5O2S/c1-3-30-21(12-23-24(30)27-15-33-23)25(31)29-8-9-32-22-7-5-16(10-18(22)13-29)17-4-6-20-19(11-17)26-14-28(20)2/h4-7,10-12,14-15H,3,8-9,13H2,1-2H3
InChIKeyFGFSEJUWNMXCJC-UHFFFAOYSA-N
XLogP4.71
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Related Compounds

2-[5-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]thieno[3,2-b]pyrrol-4-yl]acetonitrile
CID 59604978
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrrol-2-yl)methanone
CID 59604550
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604614
(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183295
6-(1-methylbenzimidazol-5-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 135125440
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-2-yl)methanone
CID 59605138
[1-(2-methoxyethyl)indol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605111
2-methylpropyl 6-(4-carbonochloridoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzimidazole-1-carboxylate
CID 86672043
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylindol-2-yl)methanone
CID 59604710
[4-(1-methylbenzimidazol-5-yl)phenyl]-[4-(oxetan-2-ylmethyl)piperazin-1-yl]methanone
CID 134274078
[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 59604308
(4-ethylpiperazin-1-yl)-(1-methylbenzimidazol-5-yl)methanone
CID 110692570

Frequently Asked Questions

What is the IUPAC name of (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604748) is (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCn1c(C(=O)N2CCOc3ccc(-c4ccc5c(c4)ncn5C)cc3C2)cc2scnc21.
What is the InChIKey of (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is FGFSEJUWNMXCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-3-30-21(12-23-24(30)27-15-33-23)25(31)29-8-9-32-22-7-5-16(10-18(22)13-29)17-4-6-20-19(11-17)26-14-28(20)2/h4-7,10-12,14-15H,3,8-9,13H2,1-2H3.
What are the key properties of (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 457.56 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpyrrolo[2,3-d][1,3]thiazol-5-yl)-[7-(1-methylbenzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).