N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide

C22H21FN4O3S — CID 3222401

IUPACN-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCOc1ccccc1C(C(=O)NCc1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1
InChIInChI=1S/C22H21FN4O3S/c1-30-19-5-3-2-4-17(19)20(21(28)24-12-14-6-8-15(23)9-7-14)27(16-10-11-16)22(29)18-13-31-26-25-18/h2-9,13,16,20H,10-12H2,1H3,(H,24,28)
InChIKeyFAEOHJQBCWENQC-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.35
Rot. Bonds8

About N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide

N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 3222401) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID3222401
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCOc1ccccc1C(C(=O)NCc1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1
InChIInChI=1S/C22H21FN4O3S/c1-30-19-5-3-2-4-17(19)20(21(28)24-12-14-6-8-15(23)9-7-14)27(16-10-11-16)22(29)18-13-31-26-25-18/h2-9,13,16,20H,10-12H2,1H3,(H,24,28)
InChIKeyFAEOHJQBCWENQC-UHFFFAOYSA-N
XLogP3.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-pyridin-2-ylethyl]thiadiazole-4-carboxamide
CID 43815608
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 3222363
N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7435010
N-cyclopropyl-N-[(1R)-1-(4-methylphenyl)-2-oxo-2-(2-phenylethylamino)ethyl]thiadiazole-4-carboxamide
CID 7434990
N-cyclopropyl-N-[(1S)-2-(2-methoxyethylamino)-1-(4-methylphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 7412199
N-[(1S)-2-(benzylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 51552912
N-cyclopropyl-N-[(1R)-1-(5-methylfuran-2-yl)-2-oxo-2-(2-phenylethylamino)ethyl]thiadiazole-4-carboxamide
CID 7205524
N-[(1R)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7404533
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7404559
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-pyridin-3-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 51552633
N-[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 3219469
N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221752

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide (CID 3222401) is N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide is COc1ccccc1C(C(=O)NCc1ccc(F)cc1)N(C(=O)c1csnn1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is FAEOHJQBCWENQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-30-19-5-3-2-4-17(19)20(21(28)24-12-14-6-8-15(23)9-7-14)27(16-10-11-16)22(29)18-13-31-26-25-18/h2-9,13,16,20H,10-12H2,1H3,(H,24,28).
What are the key properties of N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3222401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).