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

C22H25N3OS — CID 45273372

IUPACN-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NCc3ccccc3)CC2)sc2ccccc12
InChIInChI=1S/C22H25N3OS/c1-17-19-9-5-6-10-20(19)27-21(17)16-24-11-13-25(14-12-24)22(26)23-15-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3,(H,23,26)
InChIKeyBXOTXZNMLKCPDN-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.24
Rot. Bonds4

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

N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45273372) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45273372
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC NameN-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NCc3ccccc3)CC2)sc2ccccc12
InChIInChI=1S/C22H25N3OS/c1-17-19-9-5-6-10-20(19)27-21(17)16-24-11-13-25(14-12-24)22(26)23-15-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3,(H,23,26)
InChIKeyBXOTXZNMLKCPDN-UHFFFAOYSA-N
XLogP4.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45273372) is N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)NCc3ccccc3)CC2)sc2ccccc12.
What is the InChIKey of N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is BXOTXZNMLKCPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-17-19-9-5-6-10-20(19)27-21(17)16-24-11-13-25(14-12-24)22(26)23-15-18-7-3-2-4-8-18/h2-10H,11-16H2,1H3,(H,23,26).
What are the key properties of N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45273372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).