3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C27H22N6OS — CID 59419629

IUPAC3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILES[C-]#[N+]c1ccc(-c2ncn3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc23)cc1
InChIInChI=1S/C27H22N6OS/c1-27(2,25(34)31-26-32-30-17-35-26)23(18-7-5-4-6-8-18)20-11-14-22-24(29-16-33(22)15-20)19-9-12-21(28-3)13-10-19/h4-17,23H,1-2H3,(H,31,32,34)
InChIKeyDDXBDVAGFUVANZ-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.20
Rot. Bonds6

About 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide

3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 59419629) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID59419629
Molecular FormulaC27H22N6OS
Molecular Weight478.58 g/mol
Exact Mass478.16
IUPAC Name3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILES[C-]#[N+]c1ccc(-c2ncn3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc23)cc1
InChIInChI=1S/C27H22N6OS/c1-27(2,25(34)31-26-32-30-17-35-26)23(18-7-5-4-6-8-18)20-11-14-22-24(29-16-33(22)15-20)19-9-12-21(28-3)13-10-19/h4-17,23H,1-2H3,(H,31,32,34)
InChIKeyDDXBDVAGFUVANZ-UHFFFAOYSA-N
XLogP6.20
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 59419629) is 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is [C-]#[N+]c1ccc(-c2ncn3cc(C(c4ccccc4)C(C)(C)C(=O)Nc4nncs4)ccc23)cc1.
What is the InChIKey of 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DDXBDVAGFUVANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS/c1-27(2,25(34)31-26-32-30-17-35-26)23(18-7-5-4-6-8-18)20-11-14-22-24(29-16-33(22)15-20)19-9-12-21(28-3)13-10-19/h4-17,23H,1-2H3,(H,31,32,34).
What are the key properties of 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 478.58 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-isocyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 59419629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).