N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C15H13N4O4S+ — CID 176533158

IUPACN-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N[C@H]1N=C[C@@]2(S1)[C@H]1O[N@+]12O
InChIInChI=1S/C15H12N4O4S/c1-8-10(11(18-22-8)9-5-3-2-4-6-9)12(20)17-14-16-7-15(24-14)13-19(15,21)23-13/h2-7,13-14,21H,1H3/p+1/t13-,14-,15-,19-/m1/s1
InChIKeyCAKUGEFCTACLJD-DEXNDLTESA-O
MW345.36 g/mol
LogP1.67
Rot. Bonds3

About N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 176533158) has the molecular formula C15H13N4O4S+ and a molecular weight of 345.36 g/mol. Its IUPAC name is N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID176533158
Molecular FormulaC15H13N4O4S+
Molecular Weight345.36 g/mol
Exact Mass345.07
IUPAC NameN-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N[C@H]1N=C[C@@]2(S1)[C@H]1O[N@+]12O
InChIInChI=1S/C15H12N4O4S/c1-8-10(11(18-22-8)9-5-3-2-4-6-9)12(20)17-14-16-7-15(24-14)13-19(15,21)23-13/h2-7,13-14,21H,1H3/p+1/t13-,14-,15-,19-/m1/s1
InChIKeyCAKUGEFCTACLJD-DEXNDLTESA-O
XLogP1.67
TPSA100.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 176533158) is N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1N=C[C@@]2(S1)[C@H]1O[N@+]12O.
What is the InChIKey of N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is CAKUGEFCTACLJD-DEXNDLTESA-O. The full InChI is InChI=1S/C15H12N4O4S/c1-8-10(11(18-22-8)9-5-3-2-4-6-9)12(20)17-14-16-7-15(24-14)13-19(15,21)23-13/h2-7,13-14,21H,1H3/p+1/t13-,14-,15-,19-/m1/s1.
What are the key properties of N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2'S,3R,4R)-1-hydroxyspiro[2-oxa-1-azoniabicyclo[1.1.0]butane-4,5'-2H-1,3-thiazole]-2'-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 176533158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).