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

C19H27N3OS — CID 45271589

IUPACN-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NC(C)(C)C)CC2)sc2ccccc12
InChIInChI=1S/C19H27N3OS/c1-14-15-7-5-6-8-16(15)24-17(14)13-21-9-11-22(12-10-21)18(23)20-19(2,3)4/h5-8H,9-13H2,1-4H3,(H,20,23)
InChIKeyNKWAOJHGZJOVCE-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.84
Rot. Bonds2

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

N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45271589) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45271589
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC NameN-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)NC(C)(C)C)CC2)sc2ccccc12
InChIInChI=1S/C19H27N3OS/c1-14-15-7-5-6-8-16(15)24-17(14)13-21-9-11-22(12-10-21)18(23)20-19(2,3)4/h5-8H,9-13H2,1-4H3,(H,20,23)
InChIKeyNKWAOJHGZJOVCE-UHFFFAOYSA-N
XLogP3.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

Analyze N-tert-butyl-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-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45271589) is N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)NC(C)(C)C)CC2)sc2ccccc12.
What is the InChIKey of N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is NKWAOJHGZJOVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-14-15-7-5-6-8-16(15)24-17(14)13-21-9-11-22(12-10-21)18(23)20-19(2,3)4/h5-8H,9-13H2,1-4H3,(H,20,23).
What are the key properties of N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-tert-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, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45271589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).