propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate

C21H24Cl2N2O3S — CID 10479144

IUPACpropan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)CN1CCCCC1
InChIInChI=1S/C21H24Cl2N2O3S/c1-13(2)28-21(27)19-15(14-6-7-16(22)17(23)10-14)12-29-20(19)24-18(26)11-25-8-4-3-5-9-25/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,24,26)
InChIKeyNZBHMHQGHBEQMP-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.71
Rot. Bonds6

About propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate

propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate (PubChem CID 10479144) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
PubChem CID10479144
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Namepropan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCC(C)OC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)CN1CCCCC1
InChIInChI=1S/C21H24Cl2N2O3S/c1-13(2)28-21(27)19-15(14-6-7-16(22)17(23)10-14)12-29-20(19)24-18(26)11-25-8-4-3-5-9-25/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,24,26)
InChIKeyNZBHMHQGHBEQMP-UHFFFAOYSA-N
XLogP5.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
4-oxo-4-[[3-propan-2-yloxycarbonyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]butanoic acid
CID 17377726
methyl 4-(2-chlorophenyl)-2-[(2-thiomorpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 56524891
4-[(4-naphthalen-2-yl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 46228706
propan-2-yl 2-[(6-bromo-2-phenylquinoline-4-carbonyl)amino]-4-(3,4-dichlorophenyl)thiophene-3-carboxylate
CID 4650685
methyl 2-[[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197093
4-[[4-(4-ethylphenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377741
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 22198674
propan-2-yl 2-[[2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22195565
methyl 4-(2-chlorophenyl)-2-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 46667415
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 17378458

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate (CID 10479144) is propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)CN1CCCCC1.
What is the InChIKey of propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is NZBHMHQGHBEQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-13(2)28-21(27)19-15(14-6-7-16(22)17(23)10-14)12-29-20(19)24-18(26)11-25-8-4-3-5-9-25/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,24,26).
What are the key properties of propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate?
propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 455.41 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,4-dichlorophenyl)-2-[(2-piperidin-1-ylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 10479144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).