methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate

C21H29N3O3S — CID 16595197

IUPACmethyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCC(c2cccs2)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H29N3O3S/c1-13-7-9-24(10-8-13)16(17-6-5-11-28-17)12-22-20(25)19-14(2)18(15(3)23-19)21(26)27-4/h5-6,11,13,16,23H,7-10,12H2,1-4H3,(H,22,25)
InChIKeyCCJKZTYEZQUHJD-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.68
Rot. Bonds6

About methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 16595197) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID16595197
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Namemethyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)NCC(c2cccs2)N2CCC(C)CC2)c1C
InChIInChI=1S/C21H29N3O3S/c1-13-7-9-24(10-8-13)16(17-6-5-11-28-17)12-22-20(25)19-14(2)18(15(3)23-19)21(26)27-4/h5-6,11,13,16,23H,7-10,12H2,1-4H3,(H,22,25)
InChIKeyCCJKZTYEZQUHJD-UHFFFAOYSA-N
XLogP3.68
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
4-methoxy-N-[(2S)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35577491
2-methoxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006364
2,4-dimethoxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006385
1,5-dimethyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrrole-2-carboxamide
CID 55527298
methyl 2,4-dimethyl-5-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 51575049
2-(2-methoxyphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 43006350
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyridine-2-carboxamide
CID 43006358
2-amino-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide;dihydrochloride
CID 119946151
2,3-dimethyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]quinoxaline-6-carboxamide
CID 42922665
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-5-sulfamoylbenzamide
CID 24639911
2-(2,3-dimethylphenoxy)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 35577562

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 16595197) is methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)NCC(c2cccs2)N2CCC(C)CC2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CCJKZTYEZQUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-13-7-9-24(10-8-13)16(17-6-5-11-28-17)12-22-20(25)19-14(2)18(15(3)23-19)21(26)27-4/h5-6,11,13,16,23H,7-10,12H2,1-4H3,(H,22,25).
What are the key properties of methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 16595197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).