N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide

C20H23N3O3S3 — CID 90709866

IUPACN-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCCNS(=O)(=O)c2ccsc2)s1
InChIInChI=1S/C20H23N3O3S3/c1-15-7-3-4-8-17(15)19(24)18-13-22-20(28-18)21-10-5-2-6-11-23-29(25,26)16-9-12-27-14-16/h3-4,7-9,12-14,23H,2,5-6,10-11H2,1H3,(H,21,22)
InChIKeyDXIOIJGDXMRACR-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.30
Rot. Bonds11

About N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide

N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide (PubChem CID 90709866) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide
PubChem CID90709866
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC NameN-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide
SMILESCc1ccccc1C(=O)c1cnc(NCCCCCNS(=O)(=O)c2ccsc2)s1
InChIInChI=1S/C20H23N3O3S3/c1-15-7-3-4-8-17(15)19(24)18-13-22-20(28-18)21-10-5-2-6-11-23-29(25,26)16-9-12-27-14-16/h3-4,7-9,12-14,23H,2,5-6,10-11H2,1H3,(H,21,22)
InChIKeyDXIOIJGDXMRACR-UHFFFAOYSA-N
XLogP4.30
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide?
The IUPAC name of N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide (CID 90709866) is N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide is Cc1ccccc1C(=O)c1cnc(NCCCCCNS(=O)(=O)c2ccsc2)s1.
What is the InChIKey of N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide?
The InChIKey is DXIOIJGDXMRACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-15-7-3-4-8-17(15)19(24)18-13-22-20(28-18)21-10-5-2-6-11-23-29(25,26)16-9-12-27-14-16/h3-4,7-9,12-14,23H,2,5-6,10-11H2,1H3,(H,21,22).
What are the key properties of N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide?
N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide has a molecular weight of 449.62 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]pentyl]thiophene-3-sulfonamide is sourced from PubChem (CID 90709866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).