4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C16H15N5O3S — CID 56754105

IUPAC4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESNc1nc2c(s1)CN(Cc1nc(-c3ccc(C(=O)O)cc3)no1)CC2
InChIInChI=1S/C16H15N5O3S/c17-16-18-11-5-6-21(7-12(11)25-16)8-13-19-14(20-24-13)9-1-3-10(4-2-9)15(22)23/h1-4H,5-8H2,(H2,17,18)(H,22,23)
InChIKeyKICLJLJPDFXEGV-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.03
Rot. Bonds4

About 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 56754105) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID56754105
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESNc1nc2c(s1)CN(Cc1nc(-c3ccc(C(=O)O)cc3)no1)CC2
InChIInChI=1S/C16H15N5O3S/c17-16-18-11-5-6-21(7-12(11)25-16)8-13-19-14(20-24-13)9-1-3-10(4-2-9)15(22)23/h1-4H,5-8H2,(H2,17,18)(H,22,23)
InChIKeyKICLJLJPDFXEGV-UHFFFAOYSA-N
XLogP2.03
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 56755495
2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-N-methylacetamide
CID 28505495
6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947515
2-methyl-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947512
3-phenyl-5-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
CID 24917361
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29483164
methyl 4-[5-(azocan-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 42244095
N-tert-butyl-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 9131317
3-phenyl-5-[(2-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1,2,4-oxadiazole
CID 24917349
4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 8962629
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 56754105) is 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid is Nc1nc2c(s1)CN(Cc1nc(-c3ccc(C(=O)O)cc3)no1)CC2.
What is the InChIKey of 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is KICLJLJPDFXEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c17-16-18-11-5-6-21(7-12(11)25-16)8-13-19-14(20-24-13)9-1-3-10(4-2-9)15(22)23/h1-4H,5-8H2,(H2,17,18)(H,22,23).
What are the key properties of 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 357.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 56754105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).