1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate

C23H18N4O4S — CID 87797394

About 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate

1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate (PubChem CID 87797394) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate
• PubChem CID: 87797394
• Molecular Formula: C23H18N4O4S
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.10
• IUPAC Name: 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate
• SMILES: Cc1ccc(NC(=O)Oc2ccc3c(c2)OCO3)cc1Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C23H18N4O4S/c1-14-4-5-16(25-23(28)31-17-6-7-20-21(10-17)30-13-29-20)9-18(14)26-22-27-19(12-32-22)15-3-2-8-24-11-15/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
• InChIKey: LWXQQTBCWDRVLZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate?

The IUPAC name of 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate (CID 87797394) is 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate.

What is the SMILES notation for 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate?

The canonical SMILES for 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate is Cc1ccc(NC(=O)Oc2ccc3c(c2)OCO3)cc1Nc1nc(-c2cccnc2)cs1.

What is the InChIKey of 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate?

The InChIKey is LWXQQTBCWDRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-14-4-5-16(25-23(28)31-17-6-7-20-21(10-17)30-13-29-20)9-18(14)26-22-27-19(12-32-22)15-3-2-8-24-11-15/h2-12H,13H2,1H3,(H,25,28)(H,26,27).

What are the key properties of 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate?

1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate has a molecular weight of 446.49 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]carbamate is sourced from PubChem (CID 87797394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).