N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide

C17H22N4O4S3 — CID 55653267

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)c(SCC(N)=O)s2)c(C)c1
InChIInChI=1S/C17H22N4O4S3/c1-10-4-5-13(11(2)8-10)28(24,25)19-7-6-15(23)21-17-20-12(3)16(27-17)26-9-14(18)22/h4-5,8,19H,6-7,9H2,1-3H3,(H2,18,22)(H,20,21,23)
InChIKeyFXQFZFNBZDKWDB-UHFFFAOYSA-N
MW442.59 g/mol
LogP1.95
Rot. Bonds9

About N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide (PubChem CID 55653267) has the molecular formula C17H22N4O4S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
PubChem CID55653267
Molecular FormulaC17H22N4O4S3
Molecular Weight442.59 g/mol
Exact Mass442.08
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)c(SCC(N)=O)s2)c(C)c1
InChIInChI=1S/C17H22N4O4S3/c1-10-4-5-13(11(2)8-10)28(24,25)19-7-6-15(23)21-17-20-12(3)16(27-17)26-9-14(18)22/h4-5,8,19H,6-7,9H2,1-3H3,(H2,18,22)(H,20,21,23)
InChIKeyFXQFZFNBZDKWDB-UHFFFAOYSA-N
XLogP1.95
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 38308718
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 17443745
3-amino-N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]propanamide;hydrochloride
CID 119291959
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 39024795
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 31264739
4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoylamino]benzamide
CID 9441778
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 42987641
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(4-fluorophenyl)propanamide
CID 51162258
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-N',N'-dipropylpentanediamide
CID 56546158
3-[(2,4-dimethylphenyl)sulfonylamino]-N-(2-hydroxyethyl)propanamide
CID 78783386
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 30254375
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-2-(1H-indol-3-yl)acetamide
CID 39023747

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide (CID 55653267) is N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)c(SCC(N)=O)s2)c(C)c1.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide?
The InChIKey is FXQFZFNBZDKWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S3/c1-10-4-5-13(11(2)8-10)28(24,25)19-7-6-15(23)21-17-20-12(3)16(27-17)26-9-14(18)22/h4-5,8,19H,6-7,9H2,1-3H3,(H2,18,22)(H,20,21,23).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide has a molecular weight of 442.59 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 55653267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).