3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C19H15N3O4S — CID 4172029

IUPAC3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H15N3O4S/c1-24-14-6-4-13(5-7-14)18-21-22-19(27-18)20-17(23)9-3-12-2-8-15-16(10-12)26-11-25-15/h2-10H,11H2,1H3,(H,20,22,23)
InChIKeyUDBULCVOPPUGSG-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.59
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 4172029) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID4172029
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H15N3O4S/c1-24-14-6-4-13(5-7-14)18-21-22-19(27-18)20-17(23)9-3-12-2-8-15-16(10-12)26-11-25-15/h2-10H,11H2,1H3,(H,20,22,23)
InChIKeyUDBULCVOPPUGSG-UHFFFAOYSA-N
XLogP3.59
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.59
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

3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1322726
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898096
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 895601
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
(Z)-3-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43994641
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
3-(1,3-benzodioxol-5-yl)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1320891
3-(1,3-benzodioxol-5-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1294378
(E)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 744042

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 4172029) is 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(-c2nnc(NC(=O)C=Cc3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is UDBULCVOPPUGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-24-14-6-4-13(5-7-14)18-21-22-19(27-18)20-17(23)9-3-12-2-8-15-16(10-12)26-11-25-15/h2-10H,11H2,1H3,(H,20,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 381.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4172029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).