4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid

C14H23N3O3S — CID 83142565

IUPAC4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCC(C)C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-8(14(3,4)5)6-15-13(20)16-7-10-17-9(2)11(21-10)12(18)19/h8H,6-7H2,1-5H3,(H,18,19)(H2,15,16,20)
InChIKeyQCEXUYZUJYPNMF-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.63
Rot. Bonds5

About 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 83142565) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID83142565
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCC(C)C(C)(C)C)sc1C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-8(14(3,4)5)6-15-13(20)16-7-10-17-9(2)11(21-10)12(18)19/h8H,6-7H2,1-5H3,(H,18,19)(H2,15,16,20)
InChIKeyQCEXUYZUJYPNMF-UHFFFAOYSA-N
XLogP2.63
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 83142565) is 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)NCC(C)C(C)(C)C)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QCEXUYZUJYPNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-8(14(3,4)5)6-15-13(20)16-7-10-17-9(2)11(21-10)12(18)19/h8H,6-7H2,1-5H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 83142565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).