2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide

C21H29N5O3S — CID 55519323

IUPAC2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H29N5O3S/c1-14(2)23-19(27)12-25-8-10-26(11-9-25)21(28)17-6-5-7-22-20(17)30-13-18-15(3)24-29-16(18)4/h5-7,14H,8-13H2,1-4H3,(H,23,27)
InChIKeyIOOCPCZKSDCECJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.26
Rot. Bonds7

About 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide

2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 55519323) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID55519323
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H29N5O3S/c1-14(2)23-19(27)12-25-8-10-26(11-9-25)21(28)17-6-5-7-22-20(17)30-13-18-15(3)24-29-16(18)4/h5-7,14H,8-13H2,1-4H3,(H,23,27)
InChIKeyIOOCPCZKSDCECJ-UHFFFAOYSA-N
XLogP2.26
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclobutyl-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 56511502
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 51191560
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38603197
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]methanone
CID 34676458
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 55374163
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide
CID 46546742
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 99845318
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 51953591
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(2S)-heptan-2-yl]pyridine-3-carboxamide
CID 29363996
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-3-carboxamide
CID 134030763
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-pyridinyl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 42951736
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 25475060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide (CID 55519323) is 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide is Cc1noc(C)c1CSc1ncccc1C(=O)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is IOOCPCZKSDCECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14(2)23-19(27)12-25-8-10-26(11-9-25)21(28)17-6-5-7-22-20(17)30-13-18-15(3)24-29-16(18)4/h5-7,14H,8-13H2,1-4H3,(H,23,27).
What are the key properties of 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide?
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 431.56 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55519323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).