methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate

C18H21N3O4S — CID 36845967

IUPACmethyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H21N3O4S/c1-25-18(24)17-15(6-11-26-17)19-16(23)12-20-7-9-21(10-8-20)13-2-4-14(22)5-3-13/h2-6,11,22H,7-10,12H2,1H3,(H,19,23)
InChIKeyZFULGNJQHMUHQD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.00
Rot. Bonds5

About methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 36845967) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID36845967
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H21N3O4S/c1-25-18(24)17-15(6-11-26-17)19-16(23)12-20-7-9-21(10-8-20)13-2-4-14(22)5-3-13/h2-6,11,22H,7-10,12H2,1H3,(H,19,23)
InChIKeyZFULGNJQHMUHQD-UHFFFAOYSA-N
XLogP2.00
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 43556558
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
methyl 3-[[2-[3-(methylamino)pyrrolidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 115300730
methyl 3-[[2-[(3R)-3-methylpiperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 104975578
methyl 3-[[2-[4-[2-[(4-chlorophenyl)-phenylmethyl]phenyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 54196625
N-(2-fluoro-4-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8691168
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 1374696
2-[4-(4-hydroxyphenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 29325726
methyl 3-[[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 55849627
N-tert-butyl-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 78787324
ethyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 29325798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 36845967) is methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is ZFULGNJQHMUHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-25-18(24)17-15(6-11-26-17)19-16(23)12-20-7-9-21(10-8-20)13-2-4-14(22)5-3-13/h2-6,11,22H,7-10,12H2,1H3,(H,19,23).
What are the key properties of methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36845967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).