propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate

C28H32N4O5S — CID 3438266

IUPACpropan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCC(c2nc(C(=O)N3CCCC3C(=O)OC(C)C)cs2)CC1
InChIInChI=1S/C28H32N4O5S/c1-17(2)36-28(35)22-10-7-13-32(22)26(33)21-16-38-25(29-21)20-11-14-31(15-12-20)27(34)23-18(3)37-30-24(23)19-8-5-4-6-9-19/h4-6,8-9,16-17,20,22H,7,10-15H2,1-3H3
InChIKeyQSFGROBQHCQAFO-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.68
Rot. Bonds6

About propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate

propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 3438266) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
PubChem CID3438266
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Namepropan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CCC(c2nc(C(=O)N3CCCC3C(=O)OC(C)C)cs2)CC1
InChIInChI=1S/C28H32N4O5S/c1-17(2)36-28(35)22-10-7-13-32(22)26(33)21-16-38-25(29-21)20-11-14-31(15-12-20)27(34)23-18(3)37-30-24(23)19-8-5-4-6-9-19/h4-6,8-9,16-17,20,22H,7,10-15H2,1-3H3
InChIKeyQSFGROBQHCQAFO-UHFFFAOYSA-N
XLogP4.68
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3849184
propan-2-yl 1-[2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 3864918
[4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3821424
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 4999773
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3828876
N-(2,5-dimethylpyrazol-3-yl)-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4990009
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 3856776
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(2-oxoazepan-3-yl)-1,3-thiazole-4-carboxamide
CID 3431250
propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 3604242
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
CID 3866503
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 59170027
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118793666

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate (CID 3438266) is propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)N1CCC(c2nc(C(=O)N3CCCC3C(=O)OC(C)C)cs2)CC1.
What is the InChIKey of propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is QSFGROBQHCQAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-17(2)36-28(35)22-10-7-13-32(22)26(33)21-16-38-25(29-21)20-11-14-31(15-12-20)27(34)23-18(3)37-30-24(23)19-8-5-4-6-9-19/h4-6,8-9,16-17,20,22H,7,10-15H2,1-3H3.
What are the key properties of propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate?
propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 536.65 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3438266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).