N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide

C20H26N4O2S3 — CID 20647121

IUPACN-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCNc2nc(-c3nc(C)sc3C)cs2)cc1
InChIInChI=1S/C20H26N4O2S3/c1-14-7-9-17(10-8-14)29(25,26)22-12-6-4-5-11-21-20-24-18(13-27-20)19-15(2)28-16(3)23-19/h7-10,13,22H,4-6,11-12H2,1-3H3,(H,21,24)
InChIKeyFDIUOWKLQJLGIG-UHFFFAOYSA-N
MW450.66 g/mol
LogP4.75
Rot. Bonds10

About N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide

N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide (PubChem CID 20647121) has the molecular formula C20H26N4O2S3 and a molecular weight of 450.66 g/mol. Its IUPAC name is N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide
PubChem CID20647121
Molecular FormulaC20H26N4O2S3
Molecular Weight450.66 g/mol
Exact Mass450.12
IUPAC NameN-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCNc2nc(-c3nc(C)sc3C)cs2)cc1
InChIInChI=1S/C20H26N4O2S3/c1-14-7-9-17(10-8-14)29(25,26)22-12-6-4-5-11-21-20-24-18(13-27-20)19-15(2)28-16(3)23-19/h7-10,13,22H,4-6,11-12H2,1-3H3,(H,21,24)
InChIKeyFDIUOWKLQJLGIG-UHFFFAOYSA-N
XLogP4.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.75
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-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide (CID 20647121) is N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCCNc2nc(-c3nc(C)sc3C)cs2)cc1.
What is the InChIKey of N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide?
The InChIKey is FDIUOWKLQJLGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S3/c1-14-7-9-17(10-8-14)29(25,26)22-12-6-4-5-11-21-20-24-18(13-27-20)19-15(2)28-16(3)23-19/h7-10,13,22H,4-6,11-12H2,1-3H3,(H,21,24).
What are the key properties of N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide?
N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide has a molecular weight of 450.66 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 20647121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).