[(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone

C19H20ClN5O4S — CID 95853889

IUPAC[(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cl)cc4S(C)(=O)=O)C3)on2)cn1
InChIInChI=1S/C19H20ClN5O4S/c1-24-10-13(8-22-24)15-7-16(29-23-15)19(26)25-5-3-4-12(11-25)18-17(30(2,27)28)6-14(20)9-21-18/h6-10,12H,3-5,11H2,1-2H3/t12-/m0/s1
InChIKeyWIFLZMZLELCELY-LBPRGKRZSA-N
MW449.92 g/mol
LogP2.55
Rot. Bonds4

About [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone

[(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone (PubChem CID 95853889) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
PubChem CID95853889
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name[(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
SMILESCn1cc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cl)cc4S(C)(=O)=O)C3)on2)cn1
InChIInChI=1S/C19H20ClN5O4S/c1-24-10-13(8-22-24)15-7-16(29-23-15)19(26)25-5-3-4-12(11-25)18-17(30(2,27)28)6-14(20)9-21-18/h6-10,12H,3-5,11H2,1-2H3/t12-/m0/s1
InChIKeyWIFLZMZLELCELY-LBPRGKRZSA-N
XLogP2.55
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone with MolForge

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Related Compounds

[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-cyclopropylmethanone
CID 110234282
5-chloro-2-[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-methylsulfonylpyridine
CID 95853872
5-chloro-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3-methylsulfonylpyridine
CID 92595841
5-chloro-3-methylsulfonyl-2-[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]pyridine
CID 92603095
5-chloro-3-methylsulfonyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyridine
CID 110234375
5-chloro-3-methylsulfonyl-2-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]pyridine
CID 92603087
5-chloro-2-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-3-methylsulfonylpyridine
CID 110245365
[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]-[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 125012473
[3-(4-methylphenyl)-1,2-oxazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 86980129
1-[(3R)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 124989647
2-[3-[4-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-3-oxopropyl]cyclohexan-1-one
CID 110221471
2,2-dimethyl-1-[(3S)-3-[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 125000040

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone (CID 95853889) is [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone is Cn1cc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cl)cc4S(C)(=O)=O)C3)on2)cn1.
What is the InChIKey of [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
The InChIKey is WIFLZMZLELCELY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-24-10-13(8-22-24)15-7-16(29-23-15)19(26)25-5-3-4-12(11-25)18-17(30(2,27)28)6-14(20)9-21-18/h6-10,12H,3-5,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone?
[(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone has a molecular weight of 449.92 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]-[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 95853889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).