2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H19N3O4S — CID 66374334

IUPAC2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCCC1CCCO1
InChIInChI=1S/C13H19N3O4S/c17-12(18)10-8-21-11(16-10)4-6-15-13(19)14-5-3-9-2-1-7-20-9/h8-9H,1-7H2,(H,17,18)(H2,14,15,19)
InChIKeyNCMPLZSDUUOCTF-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.25
Rot. Bonds7

About 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374334) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374334
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCCC1CCCO1
InChIInChI=1S/C13H19N3O4S/c17-12(18)10-8-21-11(16-10)4-6-15-13(19)14-5-3-9-2-1-7-20-9/h8-9H,1-7H2,(H,17,18)(H2,14,15,19)
InChIKeyNCMPLZSDUUOCTF-UHFFFAOYSA-N
XLogP1.25
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[2-[(2S)-oxolan-2-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372483
2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379785
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75518600
1-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107497388
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375498
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
2-[2-[(2,2-dimethylcyclopropyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372807
2-[[[5-(oxolan-2-yl)-1,3-oxazole-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245130
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374334) is 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)NCCC1CCCO1.
What is the InChIKey of 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NCMPLZSDUUOCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c17-12(18)10-8-21-11(16-10)4-6-15-13(19)14-5-3-9-2-1-7-20-9/h8-9H,1-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).