(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C16H16N4O2S — CID 87031990

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)(C)c1nnc(NC(=O)/C=C/c2nc3ccccc3o2)s1
InChIInChI=1S/C16H16N4O2S/c1-16(2,3)14-19-20-15(23-14)18-12(21)8-9-13-17-10-6-4-5-7-11(10)22-13/h4-9H,1-3H3,(H,18,20,21)/b9-8+
InChIKeyXOYWQVAZJDKPHV-CMDGGOBGSA-N
MW328.40 g/mol
LogP3.63
Rot. Bonds3

About (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 87031990) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID87031990
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)(C)c1nnc(NC(=O)/C=C/c2nc3ccccc3o2)s1
InChIInChI=1S/C16H16N4O2S/c1-16(2,3)14-19-20-15(23-14)18-12(21)8-9-13-17-10-6-4-5-7-11(10)22-13/h4-9H,1-3H3,(H,18,20,21)/b9-8+
InChIKeyXOYWQVAZJDKPHV-CMDGGOBGSA-N
XLogP3.63
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 4032813
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(E)-3-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471728
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-phenylphenyl)prop-2-enamide
CID 78801989
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-(4-tert-butylphenyl)propanoic acid
CID 102559935
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(2S,3R)-2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104964853
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953448
(E)-3-(1,3-benzoxazol-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 36544732
(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 60578744

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 87031990) is (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)(C)c1nnc(NC(=O)/C=C/c2nc3ccccc3o2)s1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is XOYWQVAZJDKPHV-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-16(2,3)14-19-20-15(23-14)18-12(21)8-9-13-17-10-6-4-5-7-11(10)22-13/h4-9H,1-3H3,(H,18,20,21)/b9-8+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 328.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 87031990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).