N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide

C15H21FN2OS2 — CID 86999576

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)N1CCCSCC1
InChIInChI=1S/C15H21FN2OS2/c16-13-3-5-14(6-4-13)21-11-1-7-17-15(19)18-8-2-10-20-12-9-18/h3-6H,1-2,7-12H2,(H,17,19)
InChIKeyMWMHHLZHBSDYNG-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.46
Rot. Bonds5

About N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide

N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide (PubChem CID 86999576) has the molecular formula C15H21FN2OS2 and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide
PubChem CID86999576
Molecular FormulaC15H21FN2OS2
Molecular Weight328.48 g/mol
Exact Mass328.11
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)N1CCCSCC1
InChIInChI=1S/C15H21FN2OS2/c16-13-3-5-14(6-4-13)21-11-1-7-17-15(19)18-8-2-10-20-12-9-18/h3-6H,1-2,7-12H2,(H,17,19)
InChIKeyMWMHHLZHBSDYNG-UHFFFAOYSA-N
XLogP3.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110894864
N-[3-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111311135
2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
CID 119268290
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-propanoylpiperidine-2-carboxamide
CID 55966394
4-N-[3-(4-fluorophenyl)sulfanylpropyl]benzene-1,4-dicarboxamide
CID 30860863
4-(4-hydroxyphenyl)-N-(3-phenylsulfanylpropyl)piperazine-1-carboxamide
CID 122560798
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-thiophen-2-ylbutanamide
CID 112793501
4-benzoyl-N-(3-phenylsulfanylpropyl)piperidine-1-carboxamide
CID 42063342
methyl 1-[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252006
N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
CID 86999010
N-[3-(2-phenylethoxy)propyl]thiomorpholine-4-carboxamide
CID 52711041
N-[3-(4-fluorophenyl)sulfanylpropyl]pyrrolidine-3-carboxamide
CID 119683976

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide (CID 86999576) is N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide is O=C(NCCCSc1ccc(F)cc1)N1CCCSCC1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is MWMHHLZHBSDYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS2/c16-13-3-5-14(6-4-13)21-11-1-7-17-15(19)18-8-2-10-20-12-9-18/h3-6H,1-2,7-12H2,(H,17,19).
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 86999576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).