4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

C13H21N3O3S2 — CID 115986607

IUPAC4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H21N3O3S2/c1-5-9(7-20-4)16(3)13(19)14-6-10-15-8(2)11(21-10)12(17)18/h9H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeySXUFUVCJCCWPCT-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.43
Rot. Bonds7

About 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 115986607) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID115986607
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C13H21N3O3S2/c1-5-9(7-20-4)16(3)13(19)14-6-10-15-8(2)11(21-10)12(17)18/h9H,5-7H2,1-4H3,(H,14,19)(H,17,18)
InChIKeySXUFUVCJCCWPCT-UHFFFAOYSA-N
XLogP2.43
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-methyl-2-[[[methyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628327
2-[[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63630038
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
4-methyl-2-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629028
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627993
2-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628853
2-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628686
2-[[[3-methoxypropyl(methyl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629038
2-[[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628337
4-methyl-2-[[[methyl(piperidin-4-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630361
4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63833751

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid (CID 115986607) is 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is CCC(CSC)N(C)C(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SXUFUVCJCCWPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-5-9(7-20-4)16(3)13(19)14-6-10-15-8(2)11(21-10)12(17)18/h9H,5-7H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115986607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).