N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide

C18H24N4O2S — CID 45273371

IUPACN-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCNC(=O)CNC(=O)N1CCN(Cc2sc3ccccc3c2C)CC1
InChIInChI=1S/C18H24N4O2S/c1-13-14-5-3-4-6-15(14)25-16(13)12-21-7-9-22(10-8-21)18(24)20-11-17(23)19-2/h3-6H,7-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGWJJHVKSELVUMO-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.78
Rot. Bonds4

About N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide

N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45273371) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45273371
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCNC(=O)CNC(=O)N1CCN(Cc2sc3ccccc3c2C)CC1
InChIInChI=1S/C18H24N4O2S/c1-13-14-5-3-4-6-15(14)25-16(13)12-21-7-9-22(10-8-21)18(24)20-11-17(23)19-2/h3-6H,7-12H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyGWJJHVKSELVUMO-UHFFFAOYSA-N
XLogP1.78
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45273371) is N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is CNC(=O)CNC(=O)N1CCN(Cc2sc3ccccc3c2C)CC1.
What is the InChIKey of N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is GWJJHVKSELVUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13-14-5-3-4-6-15(14)25-16(13)12-21-7-9-22(10-8-21)18(24)20-11-17(23)19-2/h3-6H,7-12H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 360.48 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)-2-oxoethyl]-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45273371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).