N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C21H19N3O3S2 — CID 55380922

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19N3O3S2/c1-12-8-15(13(2)24(12)11-14-4-3-7-28-14)20(25)23-21-22-16-9-17-18(10-19(16)29-21)27-6-5-26-17/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,23,25)
InChIKeyDYVORNRIMCKLTQ-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.85
Rot. Bonds4

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 55380922) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID55380922
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c(C)n1Cc1cccs1
InChIInChI=1S/C21H19N3O3S2/c1-12-8-15(13(2)24(12)11-14-4-3-7-28-14)20(25)23-21-22-16-9-17-18(10-19(16)29-21)27-6-5-26-17/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,23,25)
InChIKeyDYVORNRIMCKLTQ-UHFFFAOYSA-N
XLogP4.85
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 55380922) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c(C)n1Cc1cccs1.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is DYVORNRIMCKLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-12-8-15(13(2)24(12)11-14-4-3-7-28-14)20(25)23-21-22-16-9-17-18(10-19(16)29-21)27-6-5-26-17/h3-4,7-10H,5-6,11H2,1-2H3,(H,22,23,25).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 55380922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).