N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide

C16H24N4O2S — CID 2322555

IUPACN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1
InChIInChI=1S/C16H24N4O2S/c1-2-19-7-9-20(10-8-19)16(22)18-15-13(14(17)21)11-5-3-4-6-12(11)23-15/h2-10H2,1H3,(H2,17,21)(H,18,22)
InChIKeyOKKVANOZMYBTJJ-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.90
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide (PubChem CID 2322555) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide
PubChem CID2322555
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC NameN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1
InChIInChI=1S/C16H24N4O2S/c1-2-19-7-9-20(10-8-19)16(22)18-15-13(14(17)21)11-5-3-4-6-12(11)23-15/h2-10H2,1H3,(H2,17,21)(H,18,22)
InChIKeyOKKVANOZMYBTJJ-UHFFFAOYSA-N
XLogP1.90
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide (CID 2322555) is N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide is CCN1CCN(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)CC1.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide?
The InChIKey is OKKVANOZMYBTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-2-19-7-9-20(10-8-19)16(22)18-15-13(14(17)21)11-5-3-4-6-12(11)23-15/h2-10H2,1H3,(H2,17,21)(H,18,22).
What are the key properties of N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide?
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide has a molecular weight of 336.46 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 2322555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).