N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C19H18ClN3O3S — CID 78865220

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78865220) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• PubChem CID: 78865220
• Molecular Formula: C19H18ClN3O3S
• Molecular Weight: 403.89 g/mol
• Exact Mass: 403.08
• IUPAC Name: N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)n1-c1nccs1
• InChI: InChI=1S/C19H18ClN3O3S/c1-11-7-14(12(2)23(11)19-21-3-6-27-19)18(24)22-10-13-8-15(20)17-16(9-13)25-4-5-26-17/h3,6-9H,4-5,10H2,1-2H3,(H,22,24)
• InChIKey: RYGDUQMDYQFVDT-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.89
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78865220) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCO3)c(C)n1-c1nccs1.

What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

The InChIKey is RYGDUQMDYQFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-11-7-14(12(2)23(11)19-21-3-6-27-19)18(24)22-10-13-8-15(20)17-16(9-13)25-4-5-26-17/h3,6-9H,4-5,10H2,1-2H3,(H,22,24).

What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78865220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).