N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide

C28H29N3O3S — CID 6489294

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide
SMILESCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cn(Cc3ccccc3)c3ccsc23)CC1
InChIInChI=1S/C28H29N3O3S/c1-29-12-9-22(10-13-29)31(17-21-7-8-25-26(15-21)34-19-33-25)28(32)23-18-30(24-11-14-35-27(23)24)16-20-5-3-2-4-6-20/h2-8,11,14-15,18,22H,9-10,12-13,16-17,19H2,1H3
InChIKeyDTVGPLHMCRDJCG-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide (PubChem CID 6489294) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide
PubChem CID6489294
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide
SMILESCN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cn(Cc3ccccc3)c3ccsc23)CC1
InChIInChI=1S/C28H29N3O3S/c1-29-12-9-22(10-13-29)31(17-21-7-8-25-26(15-21)34-19-33-25)28(32)23-18-30(24-11-14-35-27(23)24)16-20-5-3-2-4-6-20/h2-8,11,14-15,18,22H,9-10,12-13,16-17,19H2,1H3
InChIKeyDTVGPLHMCRDJCG-UHFFFAOYSA-N
XLogP5.22
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide (CID 6489294) is N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide is CN1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)c2cn(Cc3ccccc3)c3ccsc23)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide?
The InChIKey is DTVGPLHMCRDJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-29-12-9-22(10-13-29)31(17-21-7-8-25-26(15-21)34-19-33-25)28(32)23-18-30(24-11-14-35-27(23)24)16-20-5-3-2-4-6-20/h2-8,11,14-15,18,22H,9-10,12-13,16-17,19H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-N-(1-methylpiperidin-4-yl)thieno[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 6489294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).