3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one

C23H20FN5O2S2 — CID 137382465

IUPAC3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one
SMILESC[C@H](c1ccccc1C#CCN1CCC1)n1c(=O)oc2cc(SNc3ncns3)c(F)cc21
InChIInChI=1S/C23H20FN5O2S2/c1-15(17-8-3-2-6-16(17)7-4-9-28-10-5-11-28)29-19-12-18(24)21(13-20(19)31-23(29)30)32-27-22-25-14-26-33-22/h2-3,6,8,12-15H,5,9-11H2,1H3,(H,25,26,27)/t15-/m1/s1
InChIKeyXHXNJEHEUMUNST-OAHLLOKOSA-N
MW481.58 g/mol
LogP4.37
Rot. Bonds6

About 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one

3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one (PubChem CID 137382465) has the molecular formula C23H20FN5O2S2 and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one
PubChem CID137382465
Molecular FormulaC23H20FN5O2S2
Molecular Weight481.58 g/mol
Exact Mass481.10
IUPAC Name3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one
SMILESC[C@H](c1ccccc1C#CCN1CCC1)n1c(=O)oc2cc(SNc3ncns3)c(F)cc21
InChIInChI=1S/C23H20FN5O2S2/c1-15(17-8-3-2-6-16(17)7-4-9-28-10-5-11-28)29-19-12-18(24)21(13-20(19)31-23(29)30)32-27-22-25-14-26-33-22/h2-3,6,8,12-15H,5,9-11H2,1H3,(H,25,26,27)/t15-/m1/s1
InChIKeyXHXNJEHEUMUNST-OAHLLOKOSA-N
XLogP4.37
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one (CID 137382465) is 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one is C[C@H](c1ccccc1C#CCN1CCC1)n1c(=O)oc2cc(SNc3ncns3)c(F)cc21.
What is the InChIKey of 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one?
The InChIKey is XHXNJEHEUMUNST-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20FN5O2S2/c1-15(17-8-3-2-6-16(17)7-4-9-28-10-5-11-28)29-19-12-18(24)21(13-20(19)31-23(29)30)32-27-22-25-14-26-33-22/h2-3,6,8,12-15H,5,9-11H2,1H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one?
3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one has a molecular weight of 481.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-[3-(azetidin-1-yl)prop-1-ynyl]phenyl]ethyl]-5-fluoro-6-(1,2,4-thiadiazol-5-ylamino)sulfanyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 137382465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).