2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one

C22H19N5O5S — CID 22565440

IUPAC2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(=O)n(C2CC2)s1)OCO3
InChIInChI=1S/C22H19N5O5S/c1-12-8-14-9-18-19(32-11-31-18)10-17(14)20(13-2-4-16(5-3-13)27(29)30)24-25(12)22-23-21(28)26(33-22)15-6-7-15/h2-5,9-10,12,15H,6-8,11H2,1H3
InChIKeyOPNOAGMBSBADLQ-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.48
Rot. Bonds4

About 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one

2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one (PubChem CID 22565440) has the molecular formula C22H19N5O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one
PubChem CID22565440
Molecular FormulaC22H19N5O5S
Molecular Weight465.49 g/mol
Exact Mass465.11
IUPAC Name2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one
SMILESCC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(=O)n(C2CC2)s1)OCO3
InChIInChI=1S/C22H19N5O5S/c1-12-8-14-9-18-19(32-11-31-18)10-17(14)20(13-2-4-16(5-3-13)27(29)30)24-25(12)22-23-21(28)26(33-22)15-6-7-15/h2-5,9-10,12,15H,6-8,11H2,1H3
InChIKeyOPNOAGMBSBADLQ-UHFFFAOYSA-N
XLogP3.48
TPSA112.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one?
The IUPAC name of 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one (CID 22565440) is 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one?
The canonical SMILES for 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one is CC1Cc2cc3c(cc2C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(=O)n(C2CC2)s1)OCO3.
What is the InChIKey of 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one?
The InChIKey is OPNOAGMBSBADLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5S/c1-12-8-14-9-18-19(32-11-31-18)10-17(14)20(13-2-4-16(5-3-13)27(29)30)24-25(12)22-23-21(28)26(33-22)15-6-7-15/h2-5,9-10,12,15H,6-8,11H2,1H3.
What are the key properties of 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one?
2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one has a molecular weight of 465.49 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[8-methyl-5-(4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 22565440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).