2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H21FN6O2S2 — CID 3380389

IUPAC2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1CC1CCCO1
InChIInChI=1S/C19H21FN6O2S2/c20-12-3-5-13(6-4-12)22-18-23-14(10-29-18)8-17-24-25-19(30-11-16(21)27)26(17)9-15-2-1-7-28-15/h3-6,10,15H,1-2,7-9,11H2,(H2,21,27)(H,22,23)
InChIKeyNQOOLECBZPPAJN-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.96
Rot. Bonds9

About 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3380389) has the molecular formula C19H21FN6O2S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3380389
Molecular FormulaC19H21FN6O2S2
Molecular Weight448.55 g/mol
Exact Mass448.12
IUPAC Name2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1CC1CCCO1
InChIInChI=1S/C19H21FN6O2S2/c20-12-3-5-13(6-4-12)22-18-23-14(10-29-18)8-17-24-25-19(30-11-16(21)27)26(17)9-15-2-1-7-28-15/h3-6,10,15H,1-2,7-9,11H2,(H2,21,27)(H,22,23)
InChIKeyNQOOLECBZPPAJN-UHFFFAOYSA-N
XLogP2.96
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3380389) is 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(Cc2csc(Nc3ccc(F)cc3)n2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NQOOLECBZPPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S2/c20-12-3-5-13(6-4-12)22-18-23-14(10-29-18)8-17-24-25-19(30-11-16(21)27)26(17)9-15-2-1-7-28-15/h3-6,10,15H,1-2,7-9,11H2,(H2,21,27)(H,22,23).
What are the key properties of 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.55 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3380389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).