N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide

C26H27N3O3S3 — CID 68647813

IUPACN-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide
SMILESCC(C)c1ccc(-c2csc(C(NCCC(=O)NS(=O)(=O)c3ccccc3)c3cccs3)n2)cc1
InChIInChI=1S/C26H27N3O3S3/c1-18(2)19-10-12-20(13-11-19)22-17-34-26(28-22)25(23-9-6-16-33-23)27-15-14-24(30)29-35(31,32)21-7-4-3-5-8-21/h3-13,16-18,25,27H,14-15H2,1-2H3,(H,29,30)
InChIKeyZGXXHOFFULGIKM-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.57
Rot. Bonds10

About N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide

N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide (PubChem CID 68647813) has the molecular formula C26H27N3O3S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide
PubChem CID68647813
Molecular FormulaC26H27N3O3S3
Molecular Weight525.72 g/mol
Exact Mass525.12
IUPAC NameN-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide
SMILESCC(C)c1ccc(-c2csc(C(NCCC(=O)NS(=O)(=O)c3ccccc3)c3cccs3)n2)cc1
InChIInChI=1S/C26H27N3O3S3/c1-18(2)19-10-12-20(13-11-19)22-17-34-26(28-22)25(23-9-6-16-33-23)27-15-14-24(30)29-35(31,32)21-7-4-3-5-8-21/h3-13,16-18,25,27H,14-15H2,1-2H3,(H,29,30)
InChIKeyZGXXHOFFULGIKM-UHFFFAOYSA-N
XLogP5.57
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
CID 9344082
N-[4-(4-methylphenyl)-2-thiazolyl]-1-thiophen-2-ylsulfonyl-4-piperidinecarboxamide
CID 2461136
5-ethyl-N-[2-(2-phenyl-4-thiazolyl)ethyl]-2-thiophenesulfonamide
CID 3239280
5-ethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 3243477
N-[3-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl-cyclopentylsulfamoyl]phenyl]acetamide
CID 53316701
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentyl-4-fluorobenzenesulfonamide
CID 53317996
N-[[2-[4-(butylaminomethyl)phenyl]-1,3-thiazol-4-yl]methyl]-N-cyclopentylbenzenesulfonamide
CID 53317997
US11236046, Example 173
CID 118008566
1-Benzhydryl-4-{[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}piperazine
CID 2809748
N-[[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]acetamide
CID 49789406
N-[[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-(3-fluorophenyl)methyl]acetamide
CID 46943081
N-[phenyl-(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]acetamide
CID 46944056

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide?
The IUPAC name of N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide (CID 68647813) is N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide is CC(C)c1ccc(-c2csc(C(NCCC(=O)NS(=O)(=O)c3ccccc3)c3cccs3)n2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide?
The InChIKey is ZGXXHOFFULGIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S3/c1-18(2)19-10-12-20(13-11-19)22-17-34-26(28-22)25(23-9-6-16-33-23)27-15-14-24(30)29-35(31,32)21-7-4-3-5-8-21/h3-13,16-18,25,27H,14-15H2,1-2H3,(H,29,30).
What are the key properties of N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide?
N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide has a molecular weight of 525.72 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]-thiophen-2-ylmethyl]amino]propanamide is sourced from PubChem (CID 68647813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).