1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea

C14H19N5O2S — CID 128998944

IUPAC1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
SMILESCc1noc(CNC(=O)NCC2CCCc3sc(C)nc32)n1
InChIInChI=1S/C14H19N5O2S/c1-8-17-12(21-19-8)7-16-14(20)15-6-10-4-3-5-11-13(10)18-9(2)22-11/h10H,3-7H2,1-2H3,(H2,15,16,20)
InChIKeyPXSJDVOMKSJSRG-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.06
Rot. Bonds4

About 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea (PubChem CID 128998944) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
PubChem CID128998944
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea
SMILESCc1noc(CNC(=O)NCC2CCCc3sc(C)nc32)n1
InChIInChI=1S/C14H19N5O2S/c1-8-17-12(21-19-8)7-16-14(20)15-6-10-4-3-5-11-13(10)18-9(2)22-11/h10H,3-7H2,1-2H3,(H2,15,16,20)
InChIKeyPXSJDVOMKSJSRG-UHFFFAOYSA-N
XLogP2.06
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
The IUPAC name of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea (CID 128998944) is 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea is Cc1noc(CNC(=O)NCC2CCCc3sc(C)nc32)n1.
What is the InChIKey of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
The InChIKey is PXSJDVOMKSJSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-8-17-12(21-19-8)7-16-14(20)15-6-10-4-3-5-11-13(10)18-9(2)22-11/h10H,3-7H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea?
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea has a molecular weight of 321.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)methyl]urea is sourced from PubChem (CID 128998944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).