N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C18H15N3O3S — CID 110317677

IUPACN-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1nc(-c2cccnc2)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O3S/c22-18(12-3-4-15-16(8-12)24-11-23-15)20-7-5-17-21-14(10-25-17)13-2-1-6-19-9-13/h1-4,6,8-10H,5,7,11H2,(H,20,22)
InChIKeyYHDZPIDQTKHQPH-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.91
Rot. Bonds5

About N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110317677) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110317677
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1nc(-c2cccnc2)cs1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O3S/c22-18(12-3-4-15-16(8-12)24-11-23-15)20-7-5-17-21-14(10-25-17)13-2-1-6-19-9-13/h1-4,6,8-10H,5,7,11H2,(H,20,22)
InChIKeyYHDZPIDQTKHQPH-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110317642
N-[(5-pyridin-3-yl-3-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 131701996
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110284922
N-[2-(2-pyridin-4-yl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110285051
2,2-dimethyl-N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]propanamide
CID 110317630
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
2-chloro-6-fluoro-N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzamide
CID 110317678
N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 72720049
N-[2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110320840
N-methyl-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethanamine
CID 62543899
4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butan-2-one
CID 94283855
N-(1,3-benzodioxol-5-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 110426325

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 110317677) is N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCc1nc(-c2cccnc2)cs1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YHDZPIDQTKHQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-18(12-3-4-15-16(8-12)24-11-23-15)20-7-5-17-21-14(10-25-17)13-2-1-6-19-9-13/h1-4,6,8-10H,5,7,11H2,(H,20,22).
What are the key properties of N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110317677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).