4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

C26H27N3O3S — CID 118913682

IUPAC4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)cc2sccc21
InChIInChI=1S/C26H27N3O3S/c1-29-23-11-14-33-25(23)16-24(29)26(30)28-19-4-2-3-18(15-19)17-31-20-5-7-21(8-6-20)32-22-9-12-27-13-10-22/h2-8,11,14-16,22,27H,9-10,12-13,17H2,1H3,(H,28,30)
InChIKeyNCKQOQVVTYHFPU-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.20
Rot. Bonds7

About 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913682) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913682
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)cc2sccc21
InChIInChI=1S/C26H27N3O3S/c1-29-23-11-14-33-25(23)16-24(29)26(30)28-19-4-2-3-18(15-19)17-31-20-5-7-21(8-6-20)32-22-9-12-27-13-10-22/h2-8,11,14-16,22,27H,9-10,12-13,17H2,1H3,(H,28,30)
InChIKeyNCKQOQVVTYHFPU-UHFFFAOYSA-N
XLogP5.20
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 118913682) is 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is Cn1c(C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)cc2sccc21.
What is the InChIKey of 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NCKQOQVVTYHFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-29-23-11-14-33-25(23)16-24(29)26(30)28-19-4-2-3-18(15-19)17-31-20-5-7-21(8-6-20)32-22-9-12-27-13-10-22/h2-8,11,14-16,22,27H,9-10,12-13,17H2,1H3,(H,28,30).
What are the key properties of 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).