(3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H15N3O5S2 — CID 10763804

IUPAC(3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIInChI=1S/C17H15N3O5S2/c21-17(18-22)14-9-11-3-1-2-4-12(11)10-20(14)27(23,24)16-6-5-15(26-16)13-7-8-25-19-13/h1-8,14,22H,9-10H2,(H,18,21)/t14-/m1/s1
InChIKeyMYZZCJKXPLJTGX-CQSZACIVSA-N
MW405.46 g/mol
LogP2.02
Rot. Bonds4

About (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10763804) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10763804
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name(3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIInChI=1S/C17H15N3O5S2/c21-17(18-22)14-9-11-3-1-2-4-12(11)10-20(14)27(23,24)16-6-5-15(26-16)13-7-8-25-19-13/h1-8,14,22H,9-10H2,(H,18,21)/t14-/m1/s1
InChIKeyMYZZCJKXPLJTGX-CQSZACIVSA-N
XLogP2.02
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10763804) is (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1.
What is the InChIKey of (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MYZZCJKXPLJTGX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c21-17(18-22)14-9-11-3-1-2-4-12(11)10-20(14)27(23,24)16-6-5-15(26-16)13-7-8-25-19-13/h1-8,14,22H,9-10H2,(H,18,21)/t14-/m1/s1.
What are the key properties of (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-hydroxy-2-[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10763804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).