(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C18H16N4O3S — CID 17399562

IUPAC(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cn1
InChIInChI=1S/C18H16N4O3S/c1-22-10-12(9-19-22)2-5-17(23)21-18-20-14(11-26-18)13-3-4-15-16(8-13)25-7-6-24-15/h2-5,8-11H,6-7H2,1H3,(H,20,21,23)/b5-2+
InChIKeyBLRSTXPIZJASGK-GORDUTHDSA-N
MW368.42 g/mol
LogP2.97
Rot. Bonds4

About (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 17399562) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID17399562
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cn1
InChIInChI=1S/C18H16N4O3S/c1-22-10-12(9-19-22)2-5-17(23)21-18-20-14(11-26-18)13-3-4-15-16(8-13)25-7-6-24-15/h2-5,8-11H,6-7H2,1H3,(H,20,21,23)/b5-2+
InChIKeyBLRSTXPIZJASGK-GORDUTHDSA-N
XLogP2.97
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 17399562) is (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cn1.
What is the InChIKey of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is BLRSTXPIZJASGK-GORDUTHDSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-22-10-12(9-19-22)2-5-17(23)21-18-20-14(11-26-18)13-3-4-15-16(8-13)25-7-6-24-15/h2-5,8-11H,6-7H2,1H3,(H,20,21,23)/b5-2+.
What are the key properties of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 368.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 17399562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).