2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

C23H26N4O3S — CID 136860947

IUPAC2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)cc1C
InChIInChI=1S/C23H26N4O3S/c1-14-4-5-18(12-15(14)2)30-16(3)23(29)27-9-6-17(7-10-27)21-25-19(13-20(28)26-21)22-24-8-11-31-22/h4-5,8,11-13,16-17H,6-7,9-10H2,1-3H3,(H,25,26,28)/t16-/m1/s1
InChIKeyIKXKUGVNWPLGFF-MRXNPFEDSA-N
MW438.55 g/mol
LogP3.68
Rot. Bonds5

About 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one

2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (PubChem CID 136860947) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
PubChem CID136860947
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
SMILESCc1ccc(O[C@H](C)C(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)cc1C
InChIInChI=1S/C23H26N4O3S/c1-14-4-5-18(12-15(14)2)30-16(3)23(29)27-9-6-17(7-10-27)21-25-19(13-20(28)26-21)22-24-8-11-31-22/h4-5,8,11-13,16-17H,6-7,9-10H2,1-3H3,(H,25,26,28)/t16-/m1/s1
InChIKeyIKXKUGVNWPLGFF-MRXNPFEDSA-N
XLogP3.68
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(4-methylphenoxy)propanoyl]piperidin-4-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881126
2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136881665
2-[1-(3-methoxycyclohexanecarbonyl)piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136881661
2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 110234014
2-[1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one
CID 136682517
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
2-(3,4-dimethylphenoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110308169
4-[1-[2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136816097
4-[(3R)-1-[(2S)-2-(4-methylphenoxy)propanoyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136860911
2-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]-4-thiophen-3-yl-1H-pyrimidin-6-one
CID 136735444
(2R)-2-(3,4-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 9173122
N-[1-[2-(4-hydroxyphenoxy)propanoyl]piperidin-4-yl]-3,4-dimethylbenzamide
CID 108557567

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one (CID 136860947) is 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is Cc1ccc(O[C@H](C)C(=O)N2CCC(c3nc(-c4nccs4)cc(=O)[nH]3)CC2)cc1C.
What is the InChIKey of 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
The InChIKey is IKXKUGVNWPLGFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-14-4-5-18(12-15(14)2)30-16(3)23(29)27-9-6-17(7-10-27)21-25-19(13-20(28)26-21)22-24-8-11-31-22/h4-5,8,11-13,16-17H,6-7,9-10H2,1-3H3,(H,25,26,28)/t16-/m1/s1.
What are the key properties of 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one?
2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one has a molecular weight of 438.55 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-(3,4-dimethylphenoxy)propanoyl]piperidin-4-yl]-4-(1,3-thiazol-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136860947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).