5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile

C16H13N3OS — CID 115743173

IUPAC5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc3oc(C4CC4)nc3c2)s1
InChIInChI=1S/C16H13N3OS/c17-8-12-4-5-13(21-12)9-18-11-3-6-15-14(7-11)19-16(20-15)10-1-2-10/h3-7,10,18H,1-2,9H2
InChIKeyPCUQNHZEUUAKJN-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.25
Rot. Bonds4

About 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile

5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 115743173) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile
PubChem CID115743173
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc3oc(C4CC4)nc3c2)s1
InChIInChI=1S/C16H13N3OS/c17-8-12-4-5-13(21-12)9-18-11-3-6-15-14(7-11)19-16(20-15)10-1-2-10/h3-7,10,18H,1-2,9H2
InChIKeyPCUQNHZEUUAKJN-UHFFFAOYSA-N
XLogP4.25
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile (CID 115743173) is 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CNc2ccc3oc(C4CC4)nc3c2)s1.
What is the InChIKey of 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is PCUQNHZEUUAKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-8-12-4-5-13(21-12)9-18-11-3-6-15-14(7-11)19-16(20-15)10-1-2-10/h3-7,10,18H,1-2,9H2.
What are the key properties of 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile?
5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115743173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).