(5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide

C24H23ClN6O5S — CID 101336907

IUPAC(5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIInChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)/t24-/m1/s1
InChIKeyDZADXUOYDHUVHY-XMMPIXPASA-N
MW543.01 g/mol
LogP2.27
Rot. Bonds7

About (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide

(5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 101336907) has the molecular formula C24H23ClN6O5S and a molecular weight of 543.01 g/mol. Its IUPAC name is (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID101336907
Molecular FormulaC24H23ClN6O5S
Molecular Weight543.01 g/mol
Exact Mass542.11
IUPAC Name(5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIInChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)/t24-/m1/s1
InChIKeyDZADXUOYDHUVHY-XMMPIXPASA-N
XLogP2.27
TPSA178.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.01
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide (CID 101336907) is (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide is CC(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1.
What is the InChIKey of (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is DZADXUOYDHUVHY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23ClN6O5S/c1-14(32)29-13-24(11-20(31-36-24)15-6-8-18(25)19(26)10-15)23(33)30-22-9-7-16(12-28-22)17-4-2-3-5-21(17)37(27,34)35/h2-10,12H,11,13,26H2,1H3,(H,29,32)(H2,27,34,35)(H,28,30,33)/t24-/m1/s1.
What are the key properties of (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide?
(5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 543.01 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(acetamidomethyl)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 101336907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).