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

C26H27N3O3S — CID 118918119

IUPAC6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2cccc(OC3CCNCC3)c2)cc2ccsc21
InChIInChI=1S/C26H27N3O3S/c1-29-24(15-18-11-14-33-26(18)29)25(30)28-23-8-3-2-5-19(23)17-31-21-6-4-7-22(16-21)32-20-9-12-27-13-10-20/h2-8,11,14-16,20,27H,9-10,12-13,17H2,1H3,(H,28,30)
InChIKeyLQTOJMPWLNQSAA-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.20
Rot. Bonds7

About 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide

6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide (PubChem CID 118918119) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
PubChem CID118918119
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2cccc(OC3CCNCC3)c2)cc2ccsc21
InChIInChI=1S/C26H27N3O3S/c1-29-24(15-18-11-14-33-26(18)29)25(30)28-23-8-3-2-5-19(23)17-31-21-6-4-7-22(16-21)32-20-9-12-27-13-10-20/h2-8,11,14-16,20,27H,9-10,12-13,17H2,1H3,(H,28,30)
InChIKeyLQTOJMPWLNQSAA-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 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
The IUPAC name of 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide (CID 118918119) is 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
The canonical SMILES for 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide is Cn1c(C(=O)Nc2ccccc2COc2cccc(OC3CCNCC3)c2)cc2ccsc21.
What is the InChIKey of 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
The InChIKey is LQTOJMPWLNQSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-29-24(15-18-11-14-33-26(18)29)25(30)28-23-8-3-2-5-19(23)17-31-21-6-4-7-22(16-21)32-20-9-12-27-13-10-20/h2-8,11,14-16,20,27H,9-10,12-13,17H2,1H3,(H,28,30).
What are the key properties of 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide?
6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-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 6-methyl-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[2,3-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118918119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).