4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid

C14H19N3O4S — CID 166337908

IUPAC4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid
SMILESNc1nc2c(s1)CCCC2C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H19N3O4S/c15-13-16-10-8(2-1-3-9(10)22-13)11(18)17-14(12(19)20)4-6-21-7-5-14/h8H,1-7H2,(H2,15,16)(H,17,18)(H,19,20)
InChIKeyPHUUKXPOLWCGOD-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.90
Rot. Bonds3

About 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid

4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 166337908) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID166337908
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid
SMILESNc1nc2c(s1)CCCC2C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H19N3O4S/c15-13-16-10-8(2-1-3-9(10)22-13)11(18)17-14(12(19)20)4-6-21-7-5-14/h8H,1-7H2,(H2,15,16)(H,17,18)(H,19,20)
InChIKeyPHUUKXPOLWCGOD-UHFFFAOYSA-N
XLogP0.90
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid (CID 166337908) is 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid is Nc1nc2c(s1)CCCC2C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is PHUUKXPOLWCGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c15-13-16-10-8(2-1-3-9(10)22-13)11(18)17-14(12(19)20)4-6-21-7-5-14/h8H,1-7H2,(H2,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid?
4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 166337908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).