5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane

C27H25N5O3S — CID 145160427

IUPAC5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane
SMILESCCC#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=N[C@H](C)c1c(-c3cnco3)ncn1-2.CSC
InChIInChI=1S/C25H19N5O3.C2H6S/c1-3-4-7-17-10-11-20-19(12-17)23(18-8-5-6-9-21(18)30(31)32)28-16(2)25-24(27-14-29(20)25)22-13-26-15-33-22;1-3-2/h5-6,8-16H,3H2,1-2H3;1-2H3/t16-;/m1./s1
InChIKeyAOGOWNHZMKEFOI-PKLMIRHRSA-N
MW499.60 g/mol
LogP6.09
Rot. Bonds3

About 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane

5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane (PubChem CID 145160427) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane.

Molecular Properties

Compound Name5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane
PubChem CID145160427
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane
SMILESCCC#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=N[C@H](C)c1c(-c3cnco3)ncn1-2.CSC
InChIInChI=1S/C25H19N5O3.C2H6S/c1-3-4-7-17-10-11-20-19(12-17)23(18-8-5-6-9-21(18)30(31)32)28-16(2)25-24(27-14-29(20)25)22-13-26-15-33-22;1-3-2/h5-6,8-16H,3H2,1-2H3;1-2H3/t16-;/m1./s1
InChIKeyAOGOWNHZMKEFOI-PKLMIRHRSA-N
XLogP6.09
TPSA99.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane?
The IUPAC name of 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane (CID 145160427) is 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane.
What is the SMILES notation for 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane?
The canonical SMILES for 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane is CCC#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=N[C@H](C)c1c(-c3cnco3)ncn1-2.CSC.
What is the InChIKey of 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane?
The InChIKey is AOGOWNHZMKEFOI-PKLMIRHRSA-N. The full InChI is InChI=1S/C25H19N5O3.C2H6S/c1-3-4-7-17-10-11-20-19(12-17)23(18-8-5-6-9-21(18)30(31)32)28-16(2)25-24(27-14-29(20)25)22-13-26-15-33-22;1-3-2/h5-6,8-16H,3H2,1-2H3;1-2H3/t16-;/m1./s1.
What are the key properties of 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane?
5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane has a molecular weight of 499.60 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-8-but-1-ynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole;methylsulfanylmethane is sourced from PubChem (CID 145160427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).