N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide

C19H17FN4O2S2 — CID 7435179

IUPACN-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide
SMILESC=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C19H17FN4O2S2/c1-2-9-24(19(26)15-12-28-23-22-15)17(16-4-3-10-27-16)18(25)21-11-13-5-7-14(20)8-6-13/h2-8,10,12,17H,1,9,11H2,(H,21,25)/t17-/m1/s1
InChIKeyPYTHHLZJGRHURR-QGZVFWFLSA-N
MW416.50 g/mol
LogP3.42
Rot. Bonds8

About N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide

N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide (PubChem CID 7435179) has the molecular formula C19H17FN4O2S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide
PubChem CID7435179
Molecular FormulaC19H17FN4O2S2
Molecular Weight416.50 g/mol
Exact Mass416.08
IUPAC NameN-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide
SMILESC=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1cccs1
InChIInChI=1S/C19H17FN4O2S2/c1-2-9-24(19(26)15-12-28-23-22-15)17(16-4-3-10-27-16)18(25)21-11-13-5-7-14(20)8-6-13/h2-8,10,12,17H,1,9,11H2,(H,21,25)/t17-/m1/s1
InChIKeyPYTHHLZJGRHURR-QGZVFWFLSA-N
XLogP3.42
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 51685902
N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
CID 1467762
N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-pyridin-2-ylethyl]thiadiazole-4-carboxamide
CID 43815608
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-pyridin-3-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 51552633
N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-prop-2-enylthiadiazole-4-carboxamide
CID 3222505
N-cyclopropyl-N-[2-[(4-fluorophenyl)methylamino]-1-(2-methoxyphenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 3222401
N-[(1S)-2-(benzylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 51552912
N-[2-(benzylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221752
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 25410008
N-[2-(benzylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(3-fluorophenyl)thiadiazole-4-carboxamide
CID 3222013
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-phenylethyl)thiadiazole-4-carboxamide
CID 3219426
N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 51508354

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide (CID 7435179) is N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide is C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1cccs1.
What is the InChIKey of N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
The InChIKey is PYTHHLZJGRHURR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17FN4O2S2/c1-2-9-24(19(26)15-12-28-23-22-15)17(16-4-3-10-27-16)18(25)21-11-13-5-7-14(20)8-6-13/h2-8,10,12,17H,1,9,11H2,(H,21,25)/t17-/m1/s1.
What are the key properties of N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide?
N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-thiophen-2-ylethyl]-N-prop-2-enylthiadiazole-4-carboxamide is sourced from PubChem (CID 7435179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).