2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C14H23N3O3S — CID 66372628

IUPAC2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H23N3O3S/c1-9(2)4-5-10(3)16-14(20)15-7-6-12-17-11(8-21-12)13(18)19/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyXQPHPYLNLBXYDQ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.51
Rot. Bonds8

About 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372628) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372628
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H23N3O3S/c1-9(2)4-5-10(3)16-14(20)15-7-6-12-17-11(8-21-12)13(18)19/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyXQPHPYLNLBXYDQ-UHFFFAOYSA-N
XLogP2.51
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373012
2-[2-(2-methylpropoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373321
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375498
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[2-(2-methylbut-3-yn-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373777
2-[2-[(2,2-dimethylcyclopropyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372807
2-[2-(2,2,3,3-tetrafluoropropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 106294835
2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 116678321

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372628) is 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CC(C)CCC(C)NC(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XQPHPYLNLBXYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(2)4-5-10(3)16-14(20)15-7-6-12-17-11(8-21-12)13(18)19/h8-10H,4-7H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).