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

C21H24N4O5S — CID 2813554

IUPACmethyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H24N4O5S/c1-24(2)14-6-4-13(5-7-14)20(28)25-10-9-22-19(27)16(25)12-17(26)23-15-8-11-31-18(15)21(29)30-3/h4-8,11,16H,9-10,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyZSRIVUVDKWVYCW-UHFFFAOYSA-N
MW444.51 g/mol
LogP1.57
Rot. Bonds6

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

methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 2813554) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID2813554
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Namemethyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C21H24N4O5S/c1-24(2)14-6-4-13(5-7-14)20(28)25-10-9-22-19(27)16(25)12-17(26)23-15-8-11-31-18(15)21(29)30-3/h4-8,11,16H,9-10,12H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyZSRIVUVDKWVYCW-UHFFFAOYSA-N
XLogP1.57
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 2813554) is methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CC1C(=O)NCCN1C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is ZSRIVUVDKWVYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-24(2)14-6-4-13(5-7-14)20(28)25-10-9-22-19(27)16(25)12-17(26)23-15-8-11-31-18(15)21(29)30-3/h4-8,11,16H,9-10,12H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-[4-(dimethylamino)benzoyl]-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2813554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).