N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide

C25H26N4O2S — CID 26158630

IUPACN-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCN1CCN(C(=O)c2cccc(NC(=S)NC(=O)Cc3cccc4ccccc34)c2)CC1
InChIInChI=1S/C25H26N4O2S/c1-28-12-14-29(15-13-28)24(31)20-9-5-10-21(16-20)26-25(32)27-23(30)17-19-8-4-7-18-6-2-3-11-22(18)19/h2-11,16H,12-15,17H2,1H3,(H2,26,27,30,32)
InChIKeyHXBSHJNVDKCHRS-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.28
Rot. Bonds4

About N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide

N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide (PubChem CID 26158630) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
PubChem CID26158630
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCN1CCN(C(=O)c2cccc(NC(=S)NC(=O)Cc3cccc4ccccc34)c2)CC1
InChIInChI=1S/C25H26N4O2S/c1-28-12-14-29(15-13-28)24(31)20-9-5-10-21(16-20)26-25(32)27-23(30)17-19-8-4-7-18-6-2-3-11-22(18)19/h2-11,16H,12-15,17H2,1H3,(H2,26,27,30,32)
InChIKeyHXBSHJNVDKCHRS-UHFFFAOYSA-N
XLogP3.28
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158648
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
(E)-3-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26158644
N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 1302090
N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 26157869
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 26158318
2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158696
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide (CID 26158630) is N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide is CN1CCN(C(=O)c2cccc(NC(=S)NC(=O)Cc3cccc4ccccc34)c2)CC1.
What is the InChIKey of N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
The InChIKey is HXBSHJNVDKCHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-28-12-14-29(15-13-28)24(31)20-9-5-10-21(16-20)26-25(32)27-23(30)17-19-8-4-7-18-6-2-3-11-22(18)19/h2-11,16H,12-15,17H2,1H3,(H2,26,27,30,32).
What are the key properties of N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide?
N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide has a molecular weight of 446.58 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 26158630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).