2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine

C15H15N3OS — CID 79882328

IUPAC2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(N(Cc3cccs3)C3CC3)oc2c1
InChIInChI=1S/C15H15N3OS/c16-10-3-6-13-14(8-10)19-15(17-13)18(11-4-5-11)9-12-2-1-7-20-12/h1-3,6-8,11H,4-5,9,16H2
InChIKeyNYWNRPSHGRNUCZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.64
Rot. Bonds4

About 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine

2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79882328) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79882328
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(N(Cc3cccs3)C3CC3)oc2c1
InChIInChI=1S/C15H15N3OS/c16-10-3-6-13-14(8-10)19-15(17-13)18(11-4-5-11)9-12-2-1-7-20-12/h1-3,6-8,11H,4-5,9,16H2
InChIKeyNYWNRPSHGRNUCZ-UHFFFAOYSA-N
XLogP3.64
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-cyclopropyl-2-N-(cyclopropylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893019
1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61451030
5-N-cyclopropyl-5-N-(thiophen-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66280123
3-N-cyclopropyl-5-fluoro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 54948508
4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80808750
4-N-cyclopropyl-5-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80809461
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996148
3-N-cyclopropyl-5-methoxy-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80729545
2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79893302
N-cyclopropyl-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133350927
4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79892463

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine (CID 79882328) is 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(N(Cc3cccs3)C3CC3)oc2c1.
What is the InChIKey of 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is NYWNRPSHGRNUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c16-10-3-6-13-14(8-10)19-15(17-13)18(11-4-5-11)9-12-2-1-7-20-12/h1-3,6-8,11H,4-5,9,16H2.
What are the key properties of 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine?
2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 285.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-2-N-(thiophen-2-ylmethyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79882328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).