[2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid

C19H20ClN5O5S — CID 87752299

IUPAC[2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid
SMILESCN(c1cc(-c2nnc(C(C)(Cc3ccccc3)NC(=O)O)o2)cc(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C19H20ClN5O5S/c1-19(22-18(26)27,11-12-7-5-4-6-8-12)17-24-23-16(30-17)13-9-14(20)21-15(10-13)25(2)31(3,28)29/h4-10,22H,11H2,1-3H3,(H,26,27)
InChIKeyXLWPINQCGNYZEV-UHFFFAOYSA-N
MW465.92 g/mol
LogP2.91
Rot. Bonds7

About [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid

[2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid (PubChem CID 87752299) has the molecular formula C19H20ClN5O5S and a molecular weight of 465.92 g/mol. Its IUPAC name is [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid
PubChem CID87752299
Molecular FormulaC19H20ClN5O5S
Molecular Weight465.92 g/mol
Exact Mass465.09
IUPAC Name[2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid
SMILESCN(c1cc(-c2nnc(C(C)(Cc3ccccc3)NC(=O)O)o2)cc(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C19H20ClN5O5S/c1-19(22-18(26)27,11-12-7-5-4-6-8-12)17-24-23-16(30-17)13-9-14(20)21-15(10-13)25(2)31(3,28)29/h4-10,22H,11H2,1-3H3,(H,26,27)
InChIKeyXLWPINQCGNYZEV-UHFFFAOYSA-N
XLogP2.91
TPSA138.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid (CID 87752299) is [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid is CN(c1cc(-c2nnc(C(C)(Cc3ccccc3)NC(=O)O)o2)cc(Cl)n1)S(C)(=O)=O.
What is the InChIKey of [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?
The InChIKey is XLWPINQCGNYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O5S/c1-19(22-18(26)27,11-12-7-5-4-6-8-12)17-24-23-16(30-17)13-9-14(20)21-15(10-13)25(2)31(3,28)29/h4-10,22H,11H2,1-3H3,(H,26,27).
What are the key properties of [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid?
[2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid has a molecular weight of 465.92 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-chloro-6-[methyl(methylsulfonyl)amino]-4-pyridinyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 87752299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).