N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

C21H26N4O3S3 — CID 24595488

IUPACN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)CCCN(C)S(=O)(=O)c3cccs3)n2)c1C
InChIInChI=1S/C21H26N4O3S3/c1-5-10-25-15(2)13-17(16(25)3)18-14-30-21(22-18)23-19(26)8-6-11-24(4)31(27,28)20-9-7-12-29-20/h5,7,9,12-14H,1,6,8,10-11H2,2-4H3,(H,22,23,26)
InChIKeyGRLBZTYWMKGMKB-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.52
Rot. Bonds10

About N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide

N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide (PubChem CID 24595488) has the molecular formula C21H26N4O3S3 and a molecular weight of 478.67 g/mol. Its IUPAC name is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
PubChem CID24595488
Molecular FormulaC21H26N4O3S3
Molecular Weight478.67 g/mol
Exact Mass478.12
IUPAC NameN-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
SMILESC=CCn1c(C)cc(-c2csc(NC(=O)CCCN(C)S(=O)(=O)c3cccs3)n2)c1C
InChIInChI=1S/C21H26N4O3S3/c1-5-10-25-15(2)13-17(16(25)3)18-14-30-21(22-18)23-19(26)8-6-11-24(4)31(27,28)20-9-7-12-29-20/h5,7,9,12-14H,1,6,8,10-11H2,2-4H3,(H,22,23,26)
InChIKeyGRLBZTYWMKGMKB-UHFFFAOYSA-N
XLogP4.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24593558
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18289126
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 17455131
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 25475169
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 17444447
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 24627452
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 60551837
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878336
4-(2-amino-2-oxoethoxy)-N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 17466318
3-[2,5-dimethyl-3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]pyrrol-1-yl]propanoate
CID 51645903
N-[1-(3,4-dichlorophenyl)ethyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide
CID 24596037
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 24683418

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
The IUPAC name of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide (CID 24595488) is N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide.
What is the SMILES notation for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
The canonical SMILES for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide is C=CCn1c(C)cc(-c2csc(NC(=O)CCCN(C)S(=O)(=O)c3cccs3)n2)c1C.
What is the InChIKey of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
The InChIKey is GRLBZTYWMKGMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S3/c1-5-10-25-15(2)13-17(16(25)3)18-14-30-21(22-18)23-19(26)8-6-11-24(4)31(27,28)20-9-7-12-29-20/h5,7,9,12-14H,1,6,8,10-11H2,2-4H3,(H,22,23,26).
What are the key properties of N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide?
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide has a molecular weight of 478.67 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-4-[methyl(thiophen-2-ylsulfonyl)amino]butanamide is sourced from PubChem (CID 24595488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).