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

C27H29N3O3S — CID 118913688

IUPAC4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNCC3)cc2)cc2sccc21
InChIInChI=1S/C27H29N3O3S/c1-30-24-12-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-20(23)18-33-22-8-6-21(7-9-22)32-17-19-10-13-28-14-11-19/h2-9,12,15-16,19,28H,10-11,13-14,17-18H2,1H3,(H,29,31)
InChIKeyIXTMQEOBSRZRFS-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.45
Rot. Bonds8

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

4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 118913688) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID118913688
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNCC3)cc2)cc2sccc21
InChIInChI=1S/C27H29N3O3S/c1-30-24-12-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-20(23)18-33-22-8-6-21(7-9-22)32-17-19-10-13-28-14-11-19/h2-9,12,15-16,19,28H,10-11,13-14,17-18H2,1H3,(H,29,31)
InChIKeyIXTMQEOBSRZRFS-UHFFFAOYSA-N
XLogP5.45
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.45
H-Bond Donors ≤ 52
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
N-(3-(methoxymethyl)phenyl)-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 51049245
4-Methyl-N-[4-[[4-[(1-Methyl-4-Piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-B]pyrrole-5-Carboxamide
CID 118913697
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 118913688) is 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is Cn1c(C(=O)Nc2ccccc2COc2ccc(OCC3CCNCC3)cc2)cc2sccc21.
What is the InChIKey of 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is IXTMQEOBSRZRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-30-24-12-15-34-26(24)16-25(30)27(31)29-23-5-3-2-4-20(23)18-33-22-8-6-21(7-9-22)32-17-19-10-13-28-14-11-19/h2-9,12,15-16,19,28H,10-11,13-14,17-18H2,1H3,(H,29,31).
What are the key properties of 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[4-(piperidin-4-ylmethoxy)phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 118913688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).