N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

C21H22FN5O3S — CID 39819255

IUPACN-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@@H](C)NC(=O)c1ccco1
InChIInChI=1S/C21H22FN5O3S/c1-4-9-27-19(14(3)23-20(29)17-6-5-10-30-17)25-26-21(27)31-12-18(28)24-16-8-7-13(2)11-15(16)22/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,23,29)(H,24,28)/t14-/m1/s1
InChIKeyAMWPFWMZGOGQGT-CQSZACIVSA-N
MW443.50 g/mol
LogP3.73
Rot. Bonds9

About N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (PubChem CID 39819255) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
PubChem CID39819255
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC NameN-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@@H](C)NC(=O)c1ccco1
InChIInChI=1S/C21H22FN5O3S/c1-4-9-27-19(14(3)23-20(29)17-6-5-10-30-17)25-26-21(27)31-12-18(28)24-16-8-7-13(2)11-15(16)22/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,23,29)(H,24,28)/t14-/m1/s1
InChIKeyAMWPFWMZGOGQGT-CQSZACIVSA-N
XLogP3.73
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 39819259
N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5132770
N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717259
2,4-dichloro-N-[(1R)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1299555
N-[(1R)-1-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126349875
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126358412
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126350081
N-[(1R)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126364929
4-chloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354669
N-[1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 3527858
2-methyl-N-[(1R)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124551946
N-[(1S)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126356357

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (CID 39819255) is N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1[C@@H](C)NC(=O)c1ccco1.
What is the InChIKey of N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The InChIKey is AMWPFWMZGOGQGT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-4-9-27-19(14(3)23-20(29)17-6-5-10-30-17)25-26-21(27)31-12-18(28)24-16-8-7-13(2)11-15(16)22/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,23,29)(H,24,28)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 39819255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).