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

C27H29N3O2S — CID 118918181

IUPAC4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2CCc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIInChI=1S/C27H29N3O2S/c1-30-24-14-17-33-26(24)18-25(30)27(31)29-23-5-3-2-4-20(23)9-6-19-7-10-21(11-8-19)32-22-12-15-28-16-13-22/h2-5,7-8,10-11,14,17-18,22,28H,6,9,12-13,15-16H2,1H3,(H,29,31)
InChIKeyWGJMQLXVCZSGBM-UHFFFAOYSA-N
MW459.62 g/mol
LogP5.41
Rot. Bonds7

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

4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118918181) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118918181
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2CCc2ccc(OC3CCNCC3)cc2)cc2sccc21
InChIInChI=1S/C27H29N3O2S/c1-30-24-14-17-33-26(24)18-25(30)27(31)29-23-5-3-2-4-20(23)9-6-19-7-10-21(11-8-19)32-22-12-15-28-16-13-22/h2-5,7-8,10-11,14,17-18,22,28H,6,9,12-13,15-16H2,1H3,(H,29,31)
InChIKeyWGJMQLXVCZSGBM-UHFFFAOYSA-N
XLogP5.41
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 118918181) is 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is Cn1c(C(=O)Nc2ccccc2CCc2ccc(OC3CCNCC3)cc2)cc2sccc21.
What is the InChIKey of 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is WGJMQLXVCZSGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-30-24-14-17-33-26(24)18-25(30)27(31)29-23-5-3-2-4-20(23)9-6-19-7-10-21(11-8-19)32-22-12-15-28-16-13-22/h2-5,7-8,10-11,14,17-18,22,28H,6,9,12-13,15-16H2,1H3,(H,29,31).
What are the key properties of 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-(4-piperidin-4-yloxyphenyl)ethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118918181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).