2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide

C24H23N4O2S+ — CID 123279717

IUPAC2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide
SMILESCC(C)[N+]1=C(c2nc3c(s2)CCOc2cc(-c4cccc(CC(N)=O)c4)ccc2-3)N=C1
InChIInChI=1S/C24H22N4O2S/c1-14(2)28-13-26-23(28)24-27-22-18-7-6-17(12-19(18)30-9-8-20(22)31-24)16-5-3-4-15(10-16)11-21(25)29/h3-7,10,12-14H,8-9,11H2,1-2H3,(H-,25,29)/p+1
InChIKeyQXZLIRVJBWQVDB-UHFFFAOYSA-O
MW431.54 g/mol
LogP3.65
Rot. Bonds5

About 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide

2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide (PubChem CID 123279717) has the molecular formula C24H23N4O2S+ and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide
PubChem CID123279717
Molecular FormulaC24H23N4O2S+
Molecular Weight431.54 g/mol
Exact Mass431.15
IUPAC Name2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide
SMILESCC(C)[N+]1=C(c2nc3c(s2)CCOc2cc(-c4cccc(CC(N)=O)c4)ccc2-3)N=C1
InChIInChI=1S/C24H22N4O2S/c1-14(2)28-13-26-23(28)24-27-22-18-7-6-17(12-19(18)30-9-8-20(22)31-24)16-5-3-4-15(10-16)11-21(25)29/h3-7,10,12-14H,8-9,11H2,1-2H3,(H-,25,29)/p+1
InChIKeyQXZLIRVJBWQVDB-UHFFFAOYSA-O
XLogP3.65
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide?
The IUPAC name of 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide (CID 123279717) is 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide?
The canonical SMILES for 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide is CC(C)[N+]1=C(c2nc3c(s2)CCOc2cc(-c4cccc(CC(N)=O)c4)ccc2-3)N=C1.
What is the InChIKey of 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide?
The InChIKey is QXZLIRVJBWQVDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N4O2S/c1-14(2)28-13-26-23(28)24-27-22-18-7-6-17(12-19(18)30-9-8-20(22)31-24)16-5-3-4-15(10-16)11-21(25)29/h3-7,10,12-14H,8-9,11H2,1-2H3,(H-,25,29)/p+1.
What are the key properties of 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide?
2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1-propan-2-yl-1,3-diazet-1-ium-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]phenyl]acetamide is sourced from PubChem (CID 123279717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).