N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide

C18H25N3O2S3 — CID 22253974

IUPACN-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C18H25N3O2S3/c1-2-26(22,23)20-12-7-3-6-11-19-18-21-17-14-8-4-5-9-15(14)24-13-10-16(17)25-18/h4-5,8-9,20H,2-3,6-7,10-13H2,1H3,(H,19,21)
InChIKeyWENDLSLEOSIVLM-UHFFFAOYSA-N
MW411.62 g/mol
LogP3.98
Rot. Bonds9

About N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide

N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide (PubChem CID 22253974) has the molecular formula C18H25N3O2S3 and a molecular weight of 411.62 g/mol. Its IUPAC name is N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide
PubChem CID22253974
Molecular FormulaC18H25N3O2S3
Molecular Weight411.62 g/mol
Exact Mass411.11
IUPAC NameN-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIInChI=1S/C18H25N3O2S3/c1-2-26(22,23)20-12-7-3-6-11-19-18-21-17-14-8-4-5-9-15(14)24-13-10-16(17)25-18/h4-5,8-9,20H,2-3,6-7,10-13H2,1H3,(H,19,21)
InChIKeyWENDLSLEOSIVLM-UHFFFAOYSA-N
XLogP3.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide?
The IUPAC name of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide (CID 22253974) is N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide.
What is the SMILES notation for N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide?
The canonical SMILES for N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide is CCS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2.
What is the InChIKey of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide?
The InChIKey is WENDLSLEOSIVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S3/c1-2-26(22,23)20-12-7-3-6-11-19-18-21-17-14-8-4-5-9-15(14)24-13-10-16(17)25-18/h4-5,8-9,20H,2-3,6-7,10-13H2,1H3,(H,19,21).
What are the key properties of N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide?
N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide has a molecular weight of 411.62 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)pentyl]ethanesulfonamide is sourced from PubChem (CID 22253974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).