N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide

C25H27N3O4S2 — CID 3393487

IUPACN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESO=C(COc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H27N3O4S2/c29-24(18-32-23-11-7-9-19-8-3-4-10-22(19)23)27-25(33)26-20-12-14-21(15-13-20)34(30,31)28-16-5-1-2-6-17-28/h3-4,7-15H,1-2,5-6,16-18H2,(H2,26,27,29,33)
InChIKeyPOGHTIGQTWYVDV-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.30
Rot. Bonds6

About N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide (PubChem CID 3393487) has the molecular formula C25H27N3O4S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
PubChem CID3393487
Molecular FormulaC25H27N3O4S2
Molecular Weight497.64 g/mol
Exact Mass497.14
IUPAC NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
SMILESO=C(COc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H27N3O4S2/c29-24(18-32-23-11-7-9-19-8-3-4-10-22(19)23)27-25(33)26-20-12-14-21(15-13-20)34(30,31)28-16-5-1-2-6-17-28/h3-4,7-15H,1-2,5-6,16-18H2,(H2,26,27,29,33)
InChIKeyPOGHTIGQTWYVDV-UHFFFAOYSA-N
XLogP4.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393539
2-naphthalen-1-yloxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1013950
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
2-(4-bromo-2-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 1015248
N-[(4-methylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3388367
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
CID 1014399
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
2-(2-phenylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 26252662

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide (CID 3393487) is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide.
What is the SMILES notation for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The canonical SMILES for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide is O=C(COc1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
The InChIKey is POGHTIGQTWYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S2/c29-24(18-32-23-11-7-9-19-8-3-4-10-22(19)23)27-25(33)26-20-12-14-21(15-13-20)34(30,31)28-16-5-1-2-6-17-28/h3-4,7-15H,1-2,5-6,16-18H2,(H2,26,27,29,33).
What are the key properties of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide?
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide has a molecular weight of 497.64 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide is sourced from PubChem (CID 3393487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).