2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine

C38H33N13O3S2 — CID 157314086

IUPAC2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)OC(=O)n1ncc2cc(SC#N)ccc21.NCC(=O)c1cccn2ccnc12.c1cc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c2nccn2c1
InChIInChI=1S/C16H11N7S.C13H13N3O2S.C9H9N3O/c1-2-12(14-17-5-7-23(14)6-1)15-21-22-16(24-15)19-11-3-4-13-10(8-11)9-18-20-13;1-13(2,3)18-12(17)16-11-5-4-10(19-8-14)6-9(11)7-15-16;10-6-8(13)7-2-1-4-12-5-3-11-9(7)12/h1-9H,(H,18,20)(H,19,22);4-7H,1-3H3;1-5H,6,10H2
InChIKeyBDJOSXGZOOTYQO-UHFFFAOYSA-N
MW783.90 g/mol
LogP7.34
Rot. Bonds6

About 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine

2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 157314086) has the molecular formula C38H33N13O3S2 and a molecular weight of 783.90 g/mol. Its IUPAC name is 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine
PubChem CID157314086
Molecular FormulaC38H33N13O3S2
Molecular Weight783.90 g/mol
Exact Mass783.23
IUPAC Name2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)OC(=O)n1ncc2cc(SC#N)ccc21.NCC(=O)c1cccn2ccnc12.c1cc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c2nccn2c1
InChIInChI=1S/C16H11N7S.C13H13N3O2S.C9H9N3O/c1-2-12(14-17-5-7-23(14)6-1)15-21-22-16(24-15)19-11-3-4-13-10(8-11)9-18-20-13;1-13(2,3)18-12(17)16-11-5-4-10(19-8-14)6-9(11)7-15-16;10-6-8(13)7-2-1-4-12-5-3-11-9(7)12/h1-9H,(H,18,20)(H,19,22);4-7H,1-3H3;1-5H,6,10H2
InChIKeyBDJOSXGZOOTYQO-UHFFFAOYSA-N
XLogP7.34
TPSA212.09 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.90
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine (CID 157314086) is 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine is CC(C)(C)OC(=O)n1ncc2cc(SC#N)ccc21.NCC(=O)c1cccn2ccnc12.c1cc(-c2nnc(Nc3ccc4[nH]ncc4c3)s2)c2nccn2c1.
What is the InChIKey of 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is BDJOSXGZOOTYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7S.C13H13N3O2S.C9H9N3O/c1-2-12(14-17-5-7-23(14)6-1)15-21-22-16(24-15)19-11-3-4-13-10(8-11)9-18-20-13;1-13(2,3)18-12(17)16-11-5-4-10(19-8-14)6-9(11)7-15-16;10-6-8(13)7-2-1-4-12-5-3-11-9(7)12/h1-9H,(H,18,20)(H,19,22);4-7H,1-3H3;1-5H,6,10H2.
What are the key properties of 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine?
2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 783.90 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-imidazo[1,2-a]pyridin-8-ylethanone;tert-butyl 5-thiocyanatoindazole-1-carboxylate;5-imidazo[1,2-a]pyridin-8-yl-N-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 157314086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).