2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide

C19H21FN6O2S2 — CID 6500177

IUPAC2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC(Sc1nnc(CNC(=O)c2ccccc2F)n1C(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C19H21FN6O2S2/c1-11(2)26-15(10-22-17(28)13-6-4-5-7-14(13)20)24-25-19(26)30-12(3)16(27)23-18-21-8-9-29-18/h4-9,11-12H,10H2,1-3H3,(H,22,28)(H,21,23,27)
InChIKeyRITQKTOZRUSRRX-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.50
Rot. Bonds8

About 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide

2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 6500177) has the molecular formula C19H21FN6O2S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID6500177
Molecular FormulaC19H21FN6O2S2
Molecular Weight448.55 g/mol
Exact Mass448.12
IUPAC Name2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCC(Sc1nnc(CNC(=O)c2ccccc2F)n1C(C)C)C(=O)Nc1nccs1
InChIInChI=1S/C19H21FN6O2S2/c1-11(2)26-15(10-22-17(28)13-6-4-5-7-14(13)20)24-25-19(26)30-12(3)16(27)23-18-21-8-9-29-18/h4-9,11-12H,10H2,1-3H3,(H,22,28)(H,21,23,27)
InChIKeyRITQKTOZRUSRRX-UHFFFAOYSA-N
XLogP3.50
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide (CID 6500177) is 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide is CC(Sc1nnc(CNC(=O)c2ccccc2F)n1C(C)C)C(=O)Nc1nccs1.
What is the InChIKey of 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is RITQKTOZRUSRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O2S2/c1-11(2)26-15(10-22-17(28)13-6-4-5-7-14(13)20)24-25-19(26)30-12(3)16(27)23-18-21-8-9-29-18/h4-9,11-12H,10H2,1-3H3,(H,22,28)(H,21,23,27).
What are the key properties of 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 448.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 6500177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).