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

C27H29N3O3S — CID 118913656

IUPAC4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(Oc2ccc(COc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIInChI=1S/C27H29N3O3S/c1-29-14-11-21(12-15-29)33-20-9-7-19(8-10-20)18-32-25-6-4-3-5-22(25)28-27(31)24-17-26-23(30(24)2)13-16-34-26/h3-10,13,16-17,21H,11-12,14-15,18H2,1-2H3,(H,28,31)
InChIKeyBCPQOLODGAYAFW-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.54
Rot. Bonds7

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

4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913656) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913656
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(Oc2ccc(COc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1
InChIInChI=1S/C27H29N3O3S/c1-29-14-11-21(12-15-29)33-20-9-7-19(8-10-20)18-32-25-6-4-3-5-22(25)28-27(31)24-17-26-23(30(24)2)13-16-34-26/h3-10,13,16-17,21H,11-12,14-15,18H2,1-2H3,(H,28,31)
InChIKeyBCPQOLODGAYAFW-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-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 118913656) is 4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is CN1CCC(Oc2ccc(COc3ccccc3NC(=O)c3cc4sccc4n3C)cc2)CC1.
What is the InChIKey of 4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BCPQOLODGAYAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-29-14-11-21(12-15-29)33-20-9-7-19(8-10-20)18-32-25-6-4-3-5-22(25)28-27(31)24-17-26-23(30(24)2)13-16-34-26/h3-10,13,16-17,21H,11-12,14-15,18H2,1-2H3,(H,28,31).
What are the key properties of 4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-methyl-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]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-[2-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).