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

C23H21FN6O2S2 — CID 11841968

IUPAC4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCCC(Sc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C23H21FN6O2S2/c1-3-18(21(32)27-22-25-12-13-33-22)34-23-29-28-19(30(23)2)14-6-10-17(11-7-14)26-20(31)15-4-8-16(24)9-5-15/h4-13,18H,3H2,1-2H3,(H,26,31)(H,25,27,32)
InChIKeyBCRQWWSVZZJSGQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.84
Rot. Bonds8

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

4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 11841968) has the molecular formula C23H21FN6O2S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID11841968
Molecular FormulaC23H21FN6O2S2
Molecular Weight496.59 g/mol
Exact Mass496.12
IUPAC Name4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCCC(Sc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1C)C(=O)Nc1nccs1
InChIInChI=1S/C23H21FN6O2S2/c1-3-18(21(32)27-22-25-12-13-33-22)34-23-29-28-19(30(23)2)14-6-10-17(11-7-14)26-20(31)15-4-8-16(24)9-5-15/h4-13,18H,3H2,1-2H3,(H,26,31)(H,25,27,32)
InChIKeyBCRQWWSVZZJSGQ-UHFFFAOYSA-N
XLogP4.84
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 11841968) is 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is CCC(Sc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1C)C(=O)Nc1nccs1.
What is the InChIKey of 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is BCRQWWSVZZJSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S2/c1-3-18(21(32)27-22-25-12-13-33-22)34-23-29-28-19(30(23)2)14-6-10-17(11-7-14)26-20(31)15-4-8-16(24)9-5-15/h4-13,18H,3H2,1-2H3,(H,26,31)(H,25,27,32).
What are the key properties of 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 496.59 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 11841968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).