1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

C13H16N4O5S — CID 124568605

IUPAC1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESCS(=O)(=O)Cc1noc(NC(=O)N[C@H]2CCCc3occc32)n1
InChIInChI=1S/C13H16N4O5S/c1-23(19,20)7-11-15-13(22-17-11)16-12(18)14-9-3-2-4-10-8(9)5-6-21-10/h5-6,9H,2-4,7H2,1H3,(H2,14,15,16,17,18)/t9-/m0/s1
InChIKeyDULGKUDKDPRLDT-VIFPVBQESA-N
MW340.36 g/mol
LogP1.41
Rot. Bonds4

About 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (PubChem CID 124568605) has the molecular formula C13H16N4O5S and a molecular weight of 340.36 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
PubChem CID124568605
Molecular FormulaC13H16N4O5S
Molecular Weight340.36 g/mol
Exact Mass340.08
IUPAC Name1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESCS(=O)(=O)Cc1noc(NC(=O)N[C@H]2CCCc3occc32)n1
InChIInChI=1S/C13H16N4O5S/c1-23(19,20)7-11-15-13(22-17-11)16-12(18)14-9-3-2-4-10-8(9)5-6-21-10/h5-6,9H,2-4,7H2,1H3,(H2,14,15,16,17,18)/t9-/m0/s1
InChIKeyDULGKUDKDPRLDT-VIFPVBQESA-N
XLogP1.41
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The IUPAC name of 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (CID 124568605) is 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is CS(=O)(=O)Cc1noc(NC(=O)N[C@H]2CCCc3occc32)n1.
What is the InChIKey of 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The InChIKey is DULGKUDKDPRLDT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O5S/c1-23(19,20)7-11-15-13(22-17-11)16-12(18)14-9-3-2-4-10-8(9)5-6-21-10/h5-6,9H,2-4,7H2,1H3,(H2,14,15,16,17,18)/t9-/m0/s1.
What are the key properties of 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea has a molecular weight of 340.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 124568605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).