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

C19H27N3OS — CID 45269937

IUPACN-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(Cc2sc3ccccc3c2C)CC1
InChIInChI=1S/C19H27N3OS/c1-3-4-9-20-19(23)22-12-10-21(11-13-22)14-18-15(2)16-7-5-6-8-17(16)24-18/h5-8H,3-4,9-14H2,1-2H3,(H,20,23)
InChIKeyCQXVTUJXLJSFMV-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.84
Rot. Bonds5

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

N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45269937) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45269937
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC NameN-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(Cc2sc3ccccc3c2C)CC1
InChIInChI=1S/C19H27N3OS/c1-3-4-9-20-19(23)22-12-10-21(11-13-22)14-18-15(2)16-7-5-6-8-17(16)24-18/h5-8H,3-4,9-14H2,1-2H3,(H,20,23)
InChIKeyCQXVTUJXLJSFMV-UHFFFAOYSA-N
XLogP3.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45269937) is N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(Cc2sc3ccccc3c2C)CC1.
What is the InChIKey of N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is CQXVTUJXLJSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-4-9-20-19(23)22-12-10-21(11-13-22)14-18-15(2)16-7-5-6-8-17(16)24-18/h5-8H,3-4,9-14H2,1-2H3,(H,20,23).
What are the key properties of N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45269937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).