4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

C27H29N3O3S — CID 118913669

IUPAC4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(Oc2ccc(OCc3cccc(NC(=O)c4cc5sccc5n4C)c3)cc2)CC1
InChIInChI=1S/C27H29N3O3S/c1-29-13-10-23(11-14-29)33-22-8-6-21(7-9-22)32-18-19-4-3-5-20(16-19)28-27(31)25-17-26-24(30(25)2)12-15-34-26/h3-9,12,15-17,23H,10-11,13-14,18H2,1-2H3,(H,28,31)
InChIKeyNMUJNKCEYQHYGT-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.54
Rot. Bonds7

About 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913669) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913669
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(Oc2ccc(OCc3cccc(NC(=O)c4cc5sccc5n4C)c3)cc2)CC1
InChIInChI=1S/C27H29N3O3S/c1-29-13-10-23(11-14-29)33-22-8-6-21(7-9-22)32-18-19-4-3-5-20(16-19)28-27(31)25-17-26-24(30(25)2)12-15-34-26/h3-9,12,15-17,23H,10-11,13-14,18H2,1-2H3,(H,28,31)
InChIKeyNMUJNKCEYQHYGT-UHFFFAOYSA-N
XLogP5.54
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 118913669) is 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is CN1CCC(Oc2ccc(OCc3cccc(NC(=O)c4cc5sccc5n4C)c3)cc2)CC1.
What is the InChIKey of 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is NMUJNKCEYQHYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-29-13-10-23(11-14-29)33-22-8-6-21(7-9-22)32-18-19-4-3-5-20(16-19)28-27(31)25-17-26-24(30(25)2)12-15-34-26/h3-9,12,15-17,23H,10-11,13-14,18H2,1-2H3,(H,28,31).
What are the key properties of 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).