N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine

C17H24N2OS — CID 79953807

IUPACN-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine
SMILESCC(C)c1nc2cc(NC3CSCC(C)(C)C3)ccc2o1
InChIInChI=1S/C17H24N2OS/c1-11(2)16-19-14-7-12(5-6-15(14)20-16)18-13-8-17(3,4)10-21-9-13/h5-7,11,13,18H,8-10H2,1-4H3
InChIKeyQXGSFPJRMKPTRI-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.89
Rot. Bonds3

About N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine

N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine (PubChem CID 79953807) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine
PubChem CID79953807
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC NameN-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine
SMILESCC(C)c1nc2cc(NC3CSCC(C)(C)C3)ccc2o1
InChIInChI=1S/C17H24N2OS/c1-11(2)16-19-14-7-12(5-6-15(14)20-16)18-13-8-17(3,4)10-21-9-13/h5-7,11,13,18H,8-10H2,1-4H3
InChIKeyQXGSFPJRMKPTRI-UHFFFAOYSA-N
XLogP4.89
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine?
The IUPAC name of N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine (CID 79953807) is N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine is CC(C)c1nc2cc(NC3CSCC(C)(C)C3)ccc2o1.
What is the InChIKey of N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine?
The InChIKey is QXGSFPJRMKPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-11(2)16-19-14-7-12(5-6-15(14)20-16)18-13-8-17(3,4)10-21-9-13/h5-7,11,13,18H,8-10H2,1-4H3.
What are the key properties of N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine?
N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine has a molecular weight of 304.46 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79953807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).