N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

C22H28ClN3O3S — CID 78862474

IUPACN-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(Cl)cc1C(=O)N1C(C)CCCC1C
InChIInChI=1S/C22H28ClN3O3S/c1-13-6-5-7-14(2)26(13)22(28)18-10-17(23)8-9-20(18)24-21(27)12-30-11-19-15(3)25-29-16(19)4/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,24,27)
InChIKeyKAYRALNSDNKRCO-UHFFFAOYSA-N
MW450.00 g/mol
LogP5.22
Rot. Bonds6

About N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide

N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (PubChem CID 78862474) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
PubChem CID78862474
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC NameN-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1ccc(Cl)cc1C(=O)N1C(C)CCCC1C
InChIInChI=1S/C22H28ClN3O3S/c1-13-6-5-7-14(2)26(13)22(28)18-10-17(23)8-9-20(18)24-21(27)12-30-11-19-15(3)25-29-16(19)4/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,24,27)
InChIKeyKAYRALNSDNKRCO-UHFFFAOYSA-N
XLogP5.22
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 112822319
N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-methoxyacetamide
CID 95931919
N-(5-chloro-2-morpholin-4-ylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18081333
N-cyclopentyl-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]benzamide
CID 17391075
N-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18168523
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 55359522
2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013876
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 30797850
N-[4-chloro-2-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 97023347
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide
CID 78889107
3,6-dichloro-N-[4-chloro-2-[(2S,6S)-2,6-dimethylpiperidine-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 97023352
N-(3-acetamido-4-fluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 86920039

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide (CID 78862474) is N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is Cc1noc(C)c1CSCC(=O)Nc1ccc(Cl)cc1C(=O)N1C(C)CCCC1C.
What is the InChIKey of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is KAYRALNSDNKRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-13-6-5-7-14(2)26(13)22(28)18-10-17(23)8-9-20(18)24-21(27)12-30-11-19-15(3)25-29-16(19)4/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,24,27).
What are the key properties of N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide?
N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 450.00 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(2,6-dimethylpiperidine-1-carbonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 78862474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).