(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

C23H28BrN3O2S — CID 95752295

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C23H28BrN3O2S/c1-15-18-12-16(24)6-7-19(18)29-20(15)21(28)27-9-5-8-26(10-11-27)13-17-14-30-22(25-17)23(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyDMSWVJRVDLHCOH-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.61
Rot. Bonds3

About (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95752295) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID95752295
Molecular FormulaC23H28BrN3O2S
Molecular Weight490.47 g/mol
Exact Mass489.11
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C23H28BrN3O2S/c1-15-18-12-16(24)6-7-19(18)29-20(15)21(28)27-9-5-8-26(10-11-27)13-17-14-30-22(25-17)23(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3
InChIKeyDMSWVJRVDLHCOH-UHFFFAOYSA-N
XLogP5.61
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 95752074
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 98590903
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
CID 95752382
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 52985233
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
(4-benzyl-1,4-diazepan-1-yl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157497
1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 36949198
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 78902941

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 95752295) is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1c(C(=O)N2CCCN(Cc3csc(C(C)(C)C)n3)CC2)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is DMSWVJRVDLHCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-15-18-12-16(24)6-7-19(18)29-20(15)21(28)27-9-5-8-26(10-11-27)13-17-14-30-22(25-17)23(2,3)4/h6-7,12,14H,5,8-11,13H2,1-4H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 490.47 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95752295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).