(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide

C25H23N3O3S — CID 17103163

IUPAC(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccco4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-16(2)19-9-11-22-21(14-19)27-24(31-22)18-7-5-17(6-8-18)15-26-25(32)28-23(29)12-10-20-4-3-13-30-20/h3-14,16H,15H2,1-2H3,(H2,26,28,29,32)/b12-10+
InChIKeyVQWQPUBLMYPLBF-ZRDIBKRKSA-N
MW445.54 g/mol
LogP5.42
Rot. Bonds6

About (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide (PubChem CID 17103163) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
PubChem CID17103163
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccco4)cc3)nc2c1
InChIInChI=1S/C25H23N3O3S/c1-16(2)19-9-11-22-21(14-19)27-24(31-22)18-7-5-17(6-8-18)15-26-25(32)28-23(29)12-10-20-4-3-13-30-20/h3-14,16H,15H2,1-2H3,(H2,26,28,29,32)/b12-10+
InChIKeyVQWQPUBLMYPLBF-ZRDIBKRKSA-N
XLogP5.42
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 2979560
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6169787
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17315148
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114047
5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 3558241
3,5-dibromo-2-methoxy-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314622
(E)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17104406
4-methoxy-3-nitro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17112171
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6169879
(Z)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2202149
(E)-N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28842402

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide (CID 17103163) is (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide is CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccco4)cc3)nc2c1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The InChIKey is VQWQPUBLMYPLBF-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16(2)19-9-11-22-21(14-19)27-24(31-22)18-7-5-17(6-8-18)15-26-25(32)28-23(29)12-10-20-4-3-13-30-20/h3-14,16H,15H2,1-2H3,(H2,26,28,29,32)/b12-10+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide has a molecular weight of 445.54 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide is sourced from PubChem (CID 17103163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).