N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide

C24H19ClN4O3S — CID 24829741

IUPACN-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide
SMILESO=C(Cc1cc2c(cc1Cl)OCO2)Nc1nc(-c2ccnc(NCc3ccccc3)c2)cs1
InChIInChI=1S/C24H19ClN4O3S/c25-18-11-21-20(31-14-32-21)8-17(18)10-23(30)29-24-28-19(13-33-24)16-6-7-26-22(9-16)27-12-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,26,27)(H,28,29,30)
InChIKeyPIKWEHLOBOINCV-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.38
Rot. Bonds7

About N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide

N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 24829741) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide
PubChem CID24829741
Molecular FormulaC24H19ClN4O3S
Molecular Weight478.96 g/mol
Exact Mass478.09
IUPAC NameN-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide
SMILESO=C(Cc1cc2c(cc1Cl)OCO2)Nc1nc(-c2ccnc(NCc3ccccc3)c2)cs1
InChIInChI=1S/C24H19ClN4O3S/c25-18-11-21-20(31-14-32-21)8-17(18)10-23(30)29-24-28-19(13-33-24)16-6-7-26-22(9-16)27-12-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,26,27)(H,28,29,30)
InChIKeyPIKWEHLOBOINCV-UHFFFAOYSA-N
XLogP5.38
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide (CID 24829741) is N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide is O=C(Cc1cc2c(cc1Cl)OCO2)Nc1nc(-c2ccnc(NCc3ccccc3)c2)cs1.
What is the InChIKey of N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is PIKWEHLOBOINCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c25-18-11-21-20(31-14-32-21)8-17(18)10-23(30)29-24-28-19(13-33-24)16-6-7-26-22(9-16)27-12-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,26,27)(H,28,29,30).
What are the key properties of N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide?
N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 478.96 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(benzylamino)-4-pyridinyl]-1,3-thiazol-2-yl]-2-(6-chloro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 24829741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).