N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine

C18H17N3OS — CID 50879002

IUPACN-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine
SMILESCC(C)(C)c1ccc2oc(Nc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H17N3OS/c1-18(2,3)11-8-9-14-13(10-11)19-16(22-14)21-17-20-12-6-4-5-7-15(12)23-17/h4-10H,1-3H3,(H,19,20,21)
InChIKeyFVEIKBSTSHWFAX-UHFFFAOYSA-N
MW323.42 g/mol
LogP5.48
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine

N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine (PubChem CID 50879002) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine
PubChem CID50879002
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine
SMILESCC(C)(C)c1ccc2oc(Nc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H17N3OS/c1-18(2,3)11-8-9-14-13(10-11)19-16(22-14)21-17-20-12-6-4-5-7-15(12)23-17/h4-10H,1-3H3,(H,19,20,21)
InChIKeyFVEIKBSTSHWFAX-UHFFFAOYSA-N
XLogP5.48
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50879036
6-tert-butyl-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 58672198
N-(6-chloro-1,3-benzothiazol-2-yl)-5-methyl-1,3-benzoxazol-2-amine
CID 50879330
6-(1,3-benzothiazol-2-ylamino)chromen-2-one
CID 25023615
N-(1,3-benzothiazol-2-yl)-2-(5-tert-butyl-1-benzofuran-3-yl)acetamide
CID 23833458
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322
2-(1,3-benzothiazol-2-ylamino)-4-tert-butyl-1H-pyrimidin-6-one
CID 135417601
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
N-(4-methyl-6-nitro-1,3-benzothiazol-2-yl)-1,3-benzoxazol-2-amine
CID 50878908
5-tert-butyl-2-[chloro(phenyl)methyl]-1,3-benzoxazole
CID 43554618
2-N-(5-chloro-1,3-benzoxazol-2-yl)-6-methyl-1,3-benzothiazole-2,4-diamine
CID 50878957
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine (CID 50879002) is N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine is CC(C)(C)c1ccc2oc(Nc3nc4ccccc4s3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine?
The InChIKey is FVEIKBSTSHWFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-18(2,3)11-8-9-14-13(10-11)19-16(22-14)21-17-20-12-6-4-5-7-15(12)23-17/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine?
N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine has a molecular weight of 323.42 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 50879002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).