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

C19H23FN4O2S3 — CID 22254120

IUPACN-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(-c2csc(NCCCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(C)s1
InChIInChI=1S/C19H23FN4O2S3/c1-13-18(23-14(2)28-13)17-12-27-19(24-17)21-10-4-3-5-11-22-29(25,26)16-8-6-15(20)7-9-16/h6-9,12,22H,3-5,10-11H2,1-2H3,(H,21,24)
InChIKeyPUARUZDOGLZJCS-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.58
Rot. Bonds10

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

N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide (PubChem CID 22254120) has the molecular formula C19H23FN4O2S3 and a molecular weight of 454.62 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-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide
PubChem CID22254120
Molecular FormulaC19H23FN4O2S3
Molecular Weight454.62 g/mol
Exact Mass454.10
IUPAC NameN-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(-c2csc(NCCCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(C)s1
InChIInChI=1S/C19H23FN4O2S3/c1-13-18(23-14(2)28-13)17-12-27-19(24-17)21-10-4-3-5-11-22-29(25,26)16-8-6-15(20)7-9-16/h6-9,12,22H,3-5,10-11H2,1-2H3,(H,21,24)
InChIKeyPUARUZDOGLZJCS-UHFFFAOYSA-N
XLogP4.58
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.58
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-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide (CID 22254120) is N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide.
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-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide is Cc1nc(-c2csc(NCCCCCNS(=O)(=O)c3ccc(F)cc3)n2)c(C)s1.
What is the InChIKey of N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide?
The InChIKey is PUARUZDOGLZJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S3/c1-13-18(23-14(2)28-13)17-12-27-19(24-17)21-10-4-3-5-11-22-29(25,26)16-8-6-15(20)7-9-16/h6-9,12,22H,3-5,10-11H2,1-2H3,(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-fluorobenzenesulfonamide?
N-[5-[[4-(2,5-dimethyl-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]amino]pentyl]-4-fluorobenzenesulfonamide has a molecular weight of 454.62 g/mol, XLogP of 4.58, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 22254120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).