(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C26H27ClN2O3S — CID 98932420

IUPAC(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCC3(c4cccc(Cl)c4)CCOCC3)c2)cs1
InChIInChI=1S/C26H27ClN2O3S/c1-19-29-23(17-33-19)16-32-24-7-2-4-20(14-24)8-9-25(30)28-18-26(10-12-31-13-11-26)21-5-3-6-22(27)15-21/h2-9,14-15,17H,10-13,16,18H2,1H3,(H,28,30)/b9-8+
InChIKeyPGTSSTGCLTVYKG-CMDGGOBGSA-N
MW483.03 g/mol
LogP5.56
Rot. Bonds8

About (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 98932420) has the molecular formula C26H27ClN2O3S and a molecular weight of 483.03 g/mol. Its IUPAC name is (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID98932420
Molecular FormulaC26H27ClN2O3S
Molecular Weight483.03 g/mol
Exact Mass482.14
IUPAC Name(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2cccc(/C=C/C(=O)NCC3(c4cccc(Cl)c4)CCOCC3)c2)cs1
InChIInChI=1S/C26H27ClN2O3S/c1-19-29-23(17-33-19)16-32-24-7-2-4-20(14-24)8-9-25(30)28-18-26(10-12-31-13-11-26)21-5-3-6-22(27)15-21/h2-9,14-15,17H,10-13,16,18H2,1H3,(H,28,30)/b9-8+
InChIKeyPGTSSTGCLTVYKG-CMDGGOBGSA-N
XLogP5.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 98932420) is (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)NCC3(c4cccc(Cl)c4)CCOCC3)c2)cs1.
What is the InChIKey of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is PGTSSTGCLTVYKG-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H27ClN2O3S/c1-19-29-23(17-33-19)16-32-24-7-2-4-20(14-24)8-9-25(30)28-18-26(10-12-31-13-11-26)21-5-3-6-22(27)15-21/h2-9,14-15,17H,10-13,16,18H2,1H3,(H,28,30)/b9-8+.
What are the key properties of (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 483.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 98932420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).