N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine

C16H17N3OS — CID 133415291

IUPACN-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NCCc3nc4c(s3)CCCC4)nc2c1
InChIInChI=1S/C16H17N3OS/c1-3-7-13-11(5-1)19-16(20-13)17-10-9-15-18-12-6-2-4-8-14(12)21-15/h1,3,5,7H,2,4,6,8-10H2,(H,17,19)
InChIKeyZDCXZUSEHSQGHJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.82
Rot. Bonds4

About N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine

N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine (PubChem CID 133415291) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine
PubChem CID133415291
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NCCc3nc4c(s3)CCCC4)nc2c1
InChIInChI=1S/C16H17N3OS/c1-3-7-13-11(5-1)19-16(20-13)17-10-9-15-18-12-6-2-4-8-14(12)21-15/h1,3,5,7H,2,4,6,8-10H2,(H,17,19)
InChIKeyZDCXZUSEHSQGHJ-UHFFFAOYSA-N
XLogP3.82
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine (CID 133415291) is N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine is c1ccc2oc(NCCc3nc4c(s3)CCCC4)nc2c1.
What is the InChIKey of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is ZDCXZUSEHSQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-3-7-13-11(5-1)19-16(20-13)17-10-9-15-18-12-6-2-4-8-14(12)21-15/h1,3,5,7H,2,4,6,8-10H2,(H,17,19).
What are the key properties of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 299.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 133415291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).