N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C21H21N3O4S3 — CID 24586253

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H21N3O4S3/c1-13(2)19(24-31(26,27)18-8-5-11-29-18)20(25)22-12-14-9-10-16(28-14)21-23-15-6-3-4-7-17(15)30-21/h3-11,13,19,24H,12H2,1-2H3,(H,22,25)
InChIKeyZWDIOKJPHIHFDD-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.24
Rot. Bonds8

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 24586253) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID24586253
Molecular FormulaC21H21N3O4S3
Molecular Weight475.62 g/mol
Exact Mass475.07
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H21N3O4S3/c1-13(2)19(24-31(26,27)18-8-5-11-29-18)20(25)22-12-14-9-10-16(28-14)21-23-15-6-3-4-7-17(15)30-21/h3-11,13,19,24H,12H2,1-2H3,(H,22,25)
InChIKeyZWDIOKJPHIHFDD-UHFFFAOYSA-N
XLogP4.24
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 55489731
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111102
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892932
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538
3-methyl-N-(pyridin-3-ylmethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965295
(2S)-N-(1H-benzimidazol-2-yl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41078842
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(tert-butylsulfamoyl)-4-methoxybenzamide
CID 55489899
(2R)-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 30462247
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 31101180

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 24586253) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is ZWDIOKJPHIHFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-13(2)19(24-31(26,27)18-8-5-11-29-18)20(25)22-12-14-9-10-16(28-14)21-23-15-6-3-4-7-17(15)30-21/h3-11,13,19,24H,12H2,1-2H3,(H,22,25).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 475.62 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 24586253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).