(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C19H23N3O4S — CID 1194426

IUPAC(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc([C@H]3CCCO3)s2)ccc1OC(C)C
InChIInChI=1S/C19H23N3O4S/c1-12(2)26-14-8-6-13(11-16(14)24-3)7-9-17(23)20-19-22-21-18(27-19)15-5-4-10-25-15/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,22,23)/b9-7+/t15-/m1/s1
InChIKeyDYDHADJSFOKESW-LOWQCSRCSA-N
MW389.48 g/mol
LogP3.84
Rot. Bonds7

About (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 1194426) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID1194426
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc([C@H]3CCCO3)s2)ccc1OC(C)C
InChIInChI=1S/C19H23N3O4S/c1-12(2)26-14-8-6-13(11-16(14)24-3)7-9-17(23)20-19-22-21-18(27-19)15-5-4-10-25-15/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,22,23)/b9-7+/t15-/m1/s1
InChIKeyDYDHADJSFOKESW-LOWQCSRCSA-N
XLogP3.84
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19182067
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19236843
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16572054
(E)-3-(4-chlorophenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19182062
(E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 110459746
(E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194432
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19177014
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1293985
2-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4167477

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 1194426) is (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nnc([C@H]3CCCO3)s2)ccc1OC(C)C.
What is the InChIKey of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is DYDHADJSFOKESW-LOWQCSRCSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-12(2)26-14-8-6-13(11-16(14)24-3)7-9-17(23)20-19-22-21-18(27-19)15-5-4-10-25-15/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,22,23)/b9-7+/t15-/m1/s1.
What are the key properties of (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 389.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1194426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).