methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

C23H28N4O5S — CID 2813548

IUPACmethyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCCCc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccsc2C(=O)OC)cc1
InChIInChI=1S/C23H28N4O5S/c1-3-4-5-15-6-8-16(9-7-15)25-23(31)27-12-11-24-21(29)18(27)14-19(28)26-17-10-13-33-20(17)22(30)32-2/h6-10,13,18H,3-5,11-12,14H2,1-2H3,(H,24,29)(H,25,31)(H,26,28)
InChIKeyDXTYETLZXASLJU-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.24
Rot. Bonds8

About methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 2813548) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID2813548
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Namemethyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCCCc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccsc2C(=O)OC)cc1
InChIInChI=1S/C23H28N4O5S/c1-3-4-5-15-6-8-16(9-7-15)25-23(31)27-12-11-24-21(29)18(27)14-19(28)26-17-10-13-33-20(17)22(30)32-2/h6-10,13,18H,3-5,11-12,14H2,1-2H3,(H,24,29)(H,25,31)(H,26,28)
InChIKeyDXTYETLZXASLJU-UHFFFAOYSA-N
XLogP3.24
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 2813548) is methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is CCCCc1ccc(NC(=O)N2CCNC(=O)C2CC(=O)Nc2ccsc2C(=O)OC)cc1.
What is the InChIKey of methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is DXTYETLZXASLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-3-4-5-15-6-8-16(9-7-15)25-23(31)27-12-11-24-21(29)18(27)14-19(28)26-17-10-13-33-20(17)22(30)32-2/h6-10,13,18H,3-5,11-12,14H2,1-2H3,(H,24,29)(H,25,31)(H,26,28).
What are the key properties of methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-[(4-butylphenyl)carbamoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2813548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).