5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen

C48H57IN10O6S2 — CID 161490155

IUPAC5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen
SMILESC#CCCc1nnc(C(=O)NCCOC)s1.COCCNC(=O)c1nnc(CCCCc2ccc(CC(=O)Cc3cccc(C)c3)nn2)s1.Cc1cccc(CC(=O)Cc2ccc(I)nn2)c1.[H][H]
InChIInChI=1S/C24H29N5O3S.C14H13IN2O.C10H13N3O2S.H2/c1-17-6-5-7-18(14-17)15-21(30)16-20-11-10-19(26-27-20)8-3-4-9-22-28-29-24(33-22)23(31)25-12-13-32-2;1-10-3-2-4-11(7-10)8-13(18)9-12-5-6-14(15)17-16-12;1-3-4-5-8-12-13-10(16-8)9(14)11-6-7-15-2;/h5-7,10-11,14H,3-4,8-9,12-13,15-16H2,1-2H3,(H,25,31);2-7H,8-9H2,1H3;1H,4-7H2,2H3,(H,11,14);1H
InChIKeyWFMOGQVELJWHGH-UHFFFAOYSA-N
MW1061.09 g/mol
LogP6.40
Rot. Bonds23

About 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen

5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen (PubChem CID 161490155) has the molecular formula C48H57IN10O6S2 and a molecular weight of 1061.09 g/mol. Its IUPAC name is 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen
PubChem CID161490155
Molecular FormulaC48H57IN10O6S2
Molecular Weight1061.09 g/mol
Exact Mass1060.29
IUPAC Name5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen
SMILESC#CCCc1nnc(C(=O)NCCOC)s1.COCCNC(=O)c1nnc(CCCCc2ccc(CC(=O)Cc3cccc(C)c3)nn2)s1.Cc1cccc(CC(=O)Cc2ccc(I)nn2)c1.[H][H]
InChIInChI=1S/C24H29N5O3S.C14H13IN2O.C10H13N3O2S.H2/c1-17-6-5-7-18(14-17)15-21(30)16-20-11-10-19(26-27-20)8-3-4-9-22-28-29-24(33-22)23(31)25-12-13-32-2;1-10-3-2-4-11(7-10)8-13(18)9-12-5-6-14(15)17-16-12;1-3-4-5-8-12-13-10(16-8)9(14)11-6-7-15-2;/h5-7,10-11,14H,3-4,8-9,12-13,15-16H2,1-2H3,(H,25,31);2-7H,8-9H2,1H3;1H,4-7H2,2H3,(H,11,14);1H
InChIKeyWFMOGQVELJWHGH-UHFFFAOYSA-N
XLogP6.40
TPSA213.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.09
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen?
The IUPAC name of 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen (CID 161490155) is 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen?
The canonical SMILES for 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen is C#CCCc1nnc(C(=O)NCCOC)s1.COCCNC(=O)c1nnc(CCCCc2ccc(CC(=O)Cc3cccc(C)c3)nn2)s1.Cc1cccc(CC(=O)Cc2ccc(I)nn2)c1.[H][H].
What is the InChIKey of 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen?
The InChIKey is WFMOGQVELJWHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S.C14H13IN2O.C10H13N3O2S.H2/c1-17-6-5-7-18(14-17)15-21(30)16-20-11-10-19(26-27-20)8-3-4-9-22-28-29-24(33-22)23(31)25-12-13-32-2;1-10-3-2-4-11(7-10)8-13(18)9-12-5-6-14(15)17-16-12;1-3-4-5-8-12-13-10(16-8)9(14)11-6-7-15-2;/h5-7,10-11,14H,3-4,8-9,12-13,15-16H2,1-2H3,(H,25,31);2-7H,8-9H2,1H3;1H,4-7H2,2H3,(H,11,14);1H.
What are the key properties of 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen?
5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen has a molecular weight of 1061.09 g/mol, XLogP of 6.40, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-N-(2-methoxyethyl)-1,3,4-thiadiazole-2-carboxamide;1-(6-iodopyridazin-3-yl)-3-(3-methylphenyl)propan-2-one;N-(2-methoxyethyl)-5-[4-[6-[3-(3-methylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161490155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).