(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C25H26N4O4S — CID 41030202

IUPAC(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
InChIInChI=1S/C25H26N4O4S/c1-3-28-20(17-8-9-21-22(13-17)33-11-10-32-21)14-26-25(28)34-15-24(31)29-16(2)12-23(30)27-18-6-4-5-7-19(18)29/h4-9,13-14,16H,3,10-12,15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyARDOBCMIBXYLHV-INIZCTEOSA-N
MW478.57 g/mol
LogP4.20
Rot. Bonds5

About (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 41030202) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID41030202
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C
InChIInChI=1S/C25H26N4O4S/c1-3-28-20(17-8-9-21-22(13-17)33-11-10-32-21)14-26-25(28)34-15-24(31)29-16(2)12-23(30)27-18-6-4-5-7-19(18)29/h4-9,13-14,16H,3,10-12,15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyARDOBCMIBXYLHV-INIZCTEOSA-N
XLogP4.20
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 41030202) is (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C.
What is the InChIKey of (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ARDOBCMIBXYLHV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-3-28-20(17-8-9-21-22(13-17)33-11-10-32-21)14-26-25(28)34-15-24(31)29-16(2)12-23(30)27-18-6-4-5-7-19(18)29/h4-9,13-14,16H,3,10-12,15H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 478.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 41030202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).