N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

C17H23N3O3S3 — CID 645851

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23N3O3S3/c21-16(13-25-17-18-9-12-24-17)19-14-5-7-15(8-6-14)26(22,23)20-10-3-1-2-4-11-20/h5-8H,1-4,9-13H2,(H,19,21)
InChIKeyIGASEPHYEKCOTG-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.03
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 645851) has the molecular formula C17H23N3O3S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
PubChem CID645851
Molecular FormulaC17H23N3O3S3
Molecular Weight413.59 g/mol
Exact Mass413.09
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23N3O3S3/c21-16(13-25-17-18-9-12-24-17)19-14-5-7-15(8-6-14)26(22,23)20-10-3-1-2-4-11-20/h5-8H,1-4,9-13H2,(H,19,21)
InChIKeyIGASEPHYEKCOTG-UHFFFAOYSA-N
XLogP3.03
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (CID 645851) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is O=C(CSC1=NCCS1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The InChIKey is IGASEPHYEKCOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S3/c21-16(13-25-17-18-9-12-24-17)19-14-5-7-15(8-6-14)26(22,23)20-10-3-1-2-4-11-20/h5-8H,1-4,9-13H2,(H,19,21).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 413.59 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 645851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).