2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H19N3O4S — CID 66373206

IUPAC2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC1CC(O)C1)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-16(6-8-4-9(17)5-8)13(20)14-3-2-11-15-10(7-21-11)12(18)19/h7-9,17H,2-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyCNQLWFLWHROTCY-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.80
Rot. Bonds6

About 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373206) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373206
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(CC1CC(O)C1)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-16(6-8-4-9(17)5-8)13(20)14-3-2-11-15-10(7-21-11)12(18)19/h7-9,17H,2-6H2,1H3,(H,14,20)(H,18,19)
InChIKeyCNQLWFLWHROTCY-UHFFFAOYSA-N
XLogP0.80
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[cyclopropylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373922
2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372953
2-[2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79845199
2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373755
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[methyl-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]acetic acid
CID 63240803
2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374539
2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374854
2-[2-[[2-(3-ethoxycyclobutyl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 103162025
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
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-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373206) is 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CN(CC1CC(O)C1)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CNQLWFLWHROTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-16(6-8-4-9(17)5-8)13(20)14-3-2-11-15-10(7-21-11)12(18)19/h7-9,17H,2-6H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).