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

C27H29N3O3S — CID 118913697

IUPAC4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2)CC1
InChIInChI=1S/C27H29N3O3S/c1-29-14-11-23(12-15-29)33-22-9-7-21(8-10-22)32-18-19-3-5-20(6-4-19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,23H,11-12,14-15,18H2,1-2H3,(H,28,31)
InChIKeyQRQLCDKOOHBATG-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.54
Rot. Bonds7

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

4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913697) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913697
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN1CCC(Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2)CC1
InChIInChI=1S/C27H29N3O3S/c1-29-14-11-23(12-15-29)33-22-9-7-21(8-10-22)32-18-19-3-5-20(6-4-19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,23H,11-12,14-15,18H2,1-2H3,(H,28,31)
InChIKeyQRQLCDKOOHBATG-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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Related Compounds

4-Methyl-~{n}-[2-[[4-[[(3~{r})-Pyrrolidin-3-Yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide
CID 118913652
4-Methyl-~{n}-[2-[[4-(1-Methylpiperidin-4-Yl)oxyphenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide
CID 118913699
4-Ethyl-~{n}-[3-(Methoxymethyl)-2-[[4-[[(3~{r})-Pyrrolidin-3-Yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide
CID 118918087
N-[3-(ethoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 118931167
Methyl trans-4-(4-(2-(ethyl(3-methoxyphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (26)
CID 124155062
N-[3-(ethoxymethyl)-2-[[4-[[(3S)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 162668301
1-[[4-[(4-fluorophenyl)methyl]-5-thieno[3,2-b]pyrrolyl]-oxomethyl]-N-(2-furanylmethyl)-4-piperidinecarboxamide
CID 3240671
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 3241707
N-[2-(3,4-diethoxyphenyl)ethyl]-4-ethyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 9550375
N-[2-(3,4-diethoxyphenyl)ethyl]-4-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46916308
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(phenylmethyl)-5-thieno[3,2-b]pyrrolecarboxamide
CID 46916320
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]-5-thieno[3,2-b]pyrrolecarboxamide
CID 46947845

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 118913697) is 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is CN1CCC(Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2)CC1.
What is the InChIKey of 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is QRQLCDKOOHBATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-29-14-11-23(12-15-29)33-22-9-7-21(8-10-22)32-18-19-3-5-20(6-4-19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,23H,11-12,14-15,18H2,1-2H3,(H,28,31).
What are the key properties of 4-methyl-N-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-methyl-N-[4-[[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-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).