1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea

C21H23N7O4S2 — CID 72947955

IUPAC1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H23N7O4S2/c1-12(2)24-21(29)26-18(19-28-27-17(32-19)11-23-34(22,30)31)20-25-15-9-8-14(10-16(15)33-20)13-6-4-3-5-7-13/h3-10,12,18,23H,11H2,1-2H3,(H2,22,30,31)(H2,24,26,29)
InChIKeyXNERXWPOMDVTMC-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.44
Rot. Bonds8

About 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea

1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 72947955) has the molecular formula C21H23N7O4S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea
PubChem CID72947955
Molecular FormulaC21H23N7O4S2
Molecular Weight501.59 g/mol
Exact Mass501.13
IUPAC Name1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H23N7O4S2/c1-12(2)24-21(29)26-18(19-28-27-17(32-19)11-23-34(22,30)31)20-25-15-9-8-14(10-16(15)33-20)13-6-4-3-5-7-13/h3-10,12,18,23H,11H2,1-2H3,(H2,22,30,31)(H2,24,26,29)
InChIKeyXNERXWPOMDVTMC-UHFFFAOYSA-N
XLogP2.44
TPSA165.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea (CID 72947955) is 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is XNERXWPOMDVTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S2/c1-12(2)24-21(29)26-18(19-28-27-17(32-19)11-23-34(22,30)31)20-25-15-9-8-14(10-16(15)33-20)13-6-4-3-5-7-13/h3-10,12,18,23H,11H2,1-2H3,(H2,22,30,31)(H2,24,26,29).
What are the key properties of 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea?
1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 501.59 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 72947955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).