N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide

C23H23N5O3S — CID 22565456

IUPACN-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(c3nnc(C)s3)C(C)Cc3cc4c(cc32)OCO4)cc1C
InChIInChI=1S/C23H23N5O3S/c1-12-7-16(5-6-19(12)24-14(3)29)22-18-10-21-20(30-11-31-21)9-17(18)8-13(2)28(27-22)23-26-25-15(4)32-23/h5-7,9-10,13H,8,11H2,1-4H3,(H,24,29)
InChIKeyKSSNZEOAUIDIMP-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.05
Rot. Bonds3

About N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide

N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide (PubChem CID 22565456) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
PubChem CID22565456
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=NN(c3nnc(C)s3)C(C)Cc3cc4c(cc32)OCO4)cc1C
InChIInChI=1S/C23H23N5O3S/c1-12-7-16(5-6-19(12)24-14(3)29)22-18-10-21-20(30-11-31-21)9-17(18)8-13(2)28(27-22)23-26-25-15(4)32-23/h5-7,9-10,13H,8,11H2,1-4H3,(H,24,29)
InChIKeyKSSNZEOAUIDIMP-UHFFFAOYSA-N
XLogP4.05
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The IUPAC name of N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide (CID 22565456) is N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=NN(c3nnc(C)s3)C(C)Cc3cc4c(cc32)OCO4)cc1C.
What is the InChIKey of N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
The InChIKey is KSSNZEOAUIDIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-12-7-16(5-6-19(12)24-14(3)29)22-18-10-21-20(30-11-31-21)9-17(18)8-13(2)28(27-22)23-26-25-15(4)32-23/h5-7,9-10,13H,8,11H2,1-4H3,(H,24,29).
What are the key properties of N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide?
N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[8-methyl-7-(5-methyl-1,3,4-thiadiazol-2-yl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide is sourced from PubChem (CID 22565456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).