N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide

C18H20FN7OS — CID 72946321

IUPACN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N/C(=N\C(C)(C)C)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C18H20FN7OS/c1-10-15(28-26-23-10)16(27)21-17(22-18(2,3)4)20-14-9-13(24-25-14)11-5-7-12(19)8-6-11/h5-9H,1-4H3,(H3,20,21,22,24,25,27)
InChIKeyGOXSEGZHLNCXIX-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.37
Rot. Bonds3

About N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide

N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 72946321) has the molecular formula C18H20FN7OS and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide
PubChem CID72946321
Molecular FormulaC18H20FN7OS
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC NameN-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)N/C(=N\C(C)(C)C)Nc1cc(-c2ccc(F)cc2)[nH]n1
InChIInChI=1S/C18H20FN7OS/c1-10-15(28-26-23-10)16(27)21-17(22-18(2,3)4)20-14-9-13(24-25-14)11-5-7-12(19)8-6-11/h5-9H,1-4H3,(H3,20,21,22,24,25,27)
InChIKeyGOXSEGZHLNCXIX-UHFFFAOYSA-N
XLogP3.37
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide (CID 72946321) is N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)N/C(=N\C(C)(C)C)Nc1cc(-c2ccc(F)cc2)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is GOXSEGZHLNCXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7OS/c1-10-15(28-26-23-10)16(27)21-17(22-18(2,3)4)20-14-9-13(24-25-14)11-5-7-12(19)8-6-11/h5-9H,1-4H3,(H3,20,21,22,24,25,27).
What are the key properties of N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide?
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 72946321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).