[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

C22H25ClN4O2S — CID 110119620

IUPAC[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2CCCC(c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1
InChIInChI=1S/C22H25ClN4O2S/c1-3-24-22-26-14(2)19(30-22)21(28)27-10-4-5-16(13-27)20-25-12-18(29-20)11-15-6-8-17(23)9-7-15/h6-9,12,16H,3-5,10-11,13H2,1-2H3,(H,24,26)
InChIKeyRBKKBZRZCSMYPK-UHFFFAOYSA-N
MW444.99 g/mol
LogP5.14
Rot. Bonds6

About [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 110119620) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID110119620
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCCNc1nc(C)c(C(=O)N2CCCC(c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1
InChIInChI=1S/C22H25ClN4O2S/c1-3-24-22-26-14(2)19(30-22)21(28)27-10-4-5-16(13-27)20-25-12-18(29-20)11-15-6-8-17(23)9-7-15/h6-9,12,16H,3-5,10-11,13H2,1-2H3,(H,24,26)
InChIKeyRBKKBZRZCSMYPK-UHFFFAOYSA-N
XLogP5.14
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.99
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 124958172
N-[5-[3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 110119976
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 110119616
N-[5-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 125027285
[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]methanone
CID 125008432
[3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110119963
[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 110120810
[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124990496
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 124999673
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 110119528
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 110120153
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110119365

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (CID 110119620) is [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is CCNc1nc(C)c(C(=O)N2CCCC(c3ncc(Cc4ccc(Cl)cc4)o3)C2)s1.
What is the InChIKey of [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is RBKKBZRZCSMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-3-24-22-26-14(2)19(30-22)21(28)27-10-4-5-16(13-27)20-25-12-18(29-20)11-15-6-8-17(23)9-7-15/h6-9,12,16H,3-5,10-11,13H2,1-2H3,(H,24,26).
What are the key properties of [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?
[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 444.99 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 110119620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).