N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22FN5O2S2 — CID 78903208

IUPACN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C20H22FN5O2S2/c21-16-10-14(3-4-17(16)26-5-7-28-8-6-26)12-22-19(27)13-30-20-23-18(24-25-20)11-15-2-1-9-29-15/h1-4,9-10H,5-8,11-13H2,(H,22,27)(H,23,24,25)
InChIKeyKOKYMNZWMOFIAQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.84
Rot. Bonds8

About N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 78903208) has the molecular formula C20H22FN5O2S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID78903208
Molecular FormulaC20H22FN5O2S2
Molecular Weight447.56 g/mol
Exact Mass447.12
IUPAC NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(Cc2cccs2)n1)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C20H22FN5O2S2/c21-16-10-14(3-4-17(16)26-5-7-28-8-6-26)12-22-19(27)13-30-20-23-18(24-25-20)11-15-2-1-9-29-15/h1-4,9-10H,5-8,11-13H2,(H,22,27)(H,23,24,25)
InChIKeyKOKYMNZWMOFIAQ-UHFFFAOYSA-N
XLogP2.84
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 78903208) is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(Cc2cccs2)n1)NCc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KOKYMNZWMOFIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S2/c21-16-10-14(3-4-17(16)26-5-7-28-8-6-26)12-22-19(27)13-30-20-23-18(24-25-20)11-15-2-1-9-29-15/h1-4,9-10H,5-8,11-13H2,(H,22,27)(H,23,24,25).
What are the key properties of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 78903208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).