N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide

C13H24F3N3OS — CID 71977268

IUPACN-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCSCCC(C)NC(=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3OS/c1-10(4-9-21-3)17-12(20)19-7-5-18(6-8-19)11(2)13(14,15)16/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyAOPWLBJDTWOZME-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.41
Rot. Bonds5

About N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide

N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (PubChem CID 71977268) has the molecular formula C13H24F3N3OS and a molecular weight of 327.42 g/mol. Its IUPAC name is N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
PubChem CID71977268
Molecular FormulaC13H24F3N3OS
Molecular Weight327.42 g/mol
Exact Mass327.16
IUPAC NameN-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCSCCC(C)NC(=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3OS/c1-10(4-9-21-3)17-12(20)19-7-5-18(6-8-19)11(2)13(14,15)16/h10-11H,4-9H2,1-3H3,(H,17,20)
InChIKeyAOPWLBJDTWOZME-UHFFFAOYSA-N
XLogP2.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)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-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (CID 71977268) is N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is CSCCC(C)NC(=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The InChIKey is AOPWLBJDTWOZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3OS/c1-10(4-9-21-3)17-12(20)19-7-5-18(6-8-19)11(2)13(14,15)16/h10-11H,4-9H2,1-3H3,(H,17,20).
What are the key properties of N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutan-2-yl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 71977268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).