N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

C18H15N3O3S — CID 23644853

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1scnc1CCc1ccncc1
InChIInChI=1S/C18H15N3O3S/c22-18(21-13-2-4-15-16(9-13)24-11-23-15)17-14(20-10-25-17)3-1-12-5-7-19-8-6-12/h2,4-10H,1,3,11H2,(H,21,22)
InChIKeyUHBAGGNPCCDGLV-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.30
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (PubChem CID 23644853) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
PubChem CID23644853
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1scnc1CCc1ccncc1
InChIInChI=1S/C18H15N3O3S/c22-18(21-13-2-4-15-16(9-13)24-11-23-15)17-14(20-10-25-17)3-1-12-5-7-19-8-6-12/h2,4-10H,1,3,11H2,(H,21,22)
InChIKeyUHBAGGNPCCDGLV-UHFFFAOYSA-N
XLogP3.30
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide (CID 23644853) is N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1scnc1CCc1ccncc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UHBAGGNPCCDGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-18(21-13-2-4-15-16(9-13)24-11-23-15)17-14(20-10-25-17)3-1-12-5-7-19-8-6-12/h2,4-10H,1,3,11H2,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(2-pyridin-4-ylethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23644853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).