N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide

C18H20N4O3S — CID 90577411

IUPACN-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC#CCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C18H20N4O3S/c1-3-7-16-17(26-22-21-16)18(24)19-10-4-5-11-25-15-9-6-8-14(12-15)20-13(2)23/h6,8-9,12H,3,7,10-11H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyBCAWTCHGKJBHKI-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.26
Rot. Bonds7

About N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide

N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 90577411) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide
PubChem CID90577411
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC#CCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C18H20N4O3S/c1-3-7-16-17(26-22-21-16)18(24)19-10-4-5-11-25-15-9-6-8-14(12-15)20-13(2)23/h6,8-9,12H,3,7,10-11H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyBCAWTCHGKJBHKI-UHFFFAOYSA-N
XLogP2.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-naphthalen-1-yloxybut-2-ynyl)-4-propylthiadiazole-5-carboxamide
CID 90578211
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
N-(3-acetamidophenyl)-4-ethylthiadiazole-5-carboxamide
CID 46522307
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 90577423
N-[(3-acetamidophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 39573959
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate
CID 90577240
N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577466
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3-cyclopentylpropanamide
CID 90577231

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide (CID 90577411) is N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCC#CCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is BCAWTCHGKJBHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-3-7-16-17(26-22-21-16)18(24)19-10-4-5-11-25-15-9-6-8-14(12-15)20-13(2)23/h6,8-9,12H,3,7,10-11H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide?
N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenoxy)but-2-ynyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 90577411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).