N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C20H20FN5O2S2 — CID 2231671

IUPACN-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H20FN5O2S2/c1-2-10-26-17(8-9-22-19(28)16-7-4-11-29-16)24-25-20(26)30-13-18(27)23-15-6-3-5-14(21)12-15/h2-7,11-12H,1,8-10,13H2,(H,22,28)(H,23,27)
InChIKeyNHCKWIUSZNLLNO-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.37
Rot. Bonds10

About N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2231671) has the molecular formula C20H20FN5O2S2 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2231671
Molecular FormulaC20H20FN5O2S2
Molecular Weight445.55 g/mol
Exact Mass445.10
IUPAC NameN-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H20FN5O2S2/c1-2-10-26-17(8-9-22-19(28)16-7-4-11-29-16)24-25-20(26)30-13-18(27)23-15-6-3-5-14(21)12-15/h2-7,11-12H,1,8-10,13H2,(H,22,28)(H,23,27)
InChIKeyNHCKWIUSZNLLNO-UHFFFAOYSA-N
XLogP3.37
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 986436
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986504
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
ethyl 2-((4-phenyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159395
N-{2-[4-allyl-5-({2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2212582
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2586514
N-{2-[5-({2-[(3-acetylphenyl)amino]-2-oxoethyl}thio)-4-allyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2977207
2-[(4-ethyl-5-{2-[(4-fluorophenyl)amino]-2-oxoethyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3164774
2-[[2-[(4-Benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4882139
N-(2,4-difluorophenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988299
4-(4-sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 16019772
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986500

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2231671) is N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is NHCKWIUSZNLLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S2/c1-2-10-26-17(8-9-22-19(28)16-7-4-11-29-16)24-25-20(26)30-13-18(27)23-15-6-3-5-14(21)12-15/h2-7,11-12H,1,8-10,13H2,(H,22,28)(H,23,27).
What are the key properties of N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2231671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).