ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

C22H29N3O4S — CID 30733791

IUPACethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C22H29N3O4S/c1-4-29-22(27)21-16(2)13-20(30-21)23-19(26)15-25-11-9-24(10-12-25)14-17-5-7-18(28-3)8-6-17/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyRUGYKIXUDCTHPA-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.00
Rot. Bonds8

About ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 30733791) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID30733791
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Nameethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(OC)cc3)CC2)cc1C
InChIInChI=1S/C22H29N3O4S/c1-4-29-22(27)21-16(2)13-20(30-21)23-19(26)15-25-11-9-24(10-12-25)14-17-5-7-18(28-3)8-6-17/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26)
InChIKeyRUGYKIXUDCTHPA-UHFFFAOYSA-N
XLogP3.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30648110
ethyl 5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 41320597
ethyl 3-methyl-5-[[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 18127170
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 37113322
ethyl 3-methyl-5-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 55739127
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55830976
ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 38559577
5-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylthiophene-2-carboxylic acid
CID 29045288
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate (CID 30733791) is ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccc(OC)cc3)CC2)cc1C.
What is the InChIKey of ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is RUGYKIXUDCTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-29-22(27)21-16(2)13-20(30-21)23-19(26)15-25-11-9-24(10-12-25)14-17-5-7-18(28-3)8-6-17/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,26).
What are the key properties of ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 30733791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).