(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide

C20H25ClN4O2S — CID 8543369

IUPAC(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide
SMILESCC(=O)N(c1nc(CN2CCC[C@@H](C(N)=O)C2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-12-7-13(2)18(17(21)8-12)25(14(3)26)20-23-16(11-28-20)10-24-6-4-5-15(9-24)19(22)27/h7-8,11,15H,4-6,9-10H2,1-3H3,(H2,22,27)/t15-/m1/s1
InChIKeyBRUODHDHAAEFEN-OAHLLOKOSA-N
MW420.97 g/mol
LogP3.80
Rot. Bonds5

About (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide

(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide (PubChem CID 8543369) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide
PubChem CID8543369
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide
SMILESCC(=O)N(c1nc(CN2CCC[C@@H](C(N)=O)C2)cs1)c1c(C)cc(C)cc1Cl
InChIInChI=1S/C20H25ClN4O2S/c1-12-7-13(2)18(17(21)8-12)25(14(3)26)20-23-16(11-28-20)10-24-6-4-5-15(9-24)19(22)27/h7-8,11,15H,4-6,9-10H2,1-3H3,(H2,22,27)/t15-/m1/s1
InChIKeyBRUODHDHAAEFEN-OAHLLOKOSA-N
XLogP3.80
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(5-phenyltetrazol-2-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 38846667
2-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-methylamino]-N-cyclopropylacetamide
CID 8909777
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(2-methylpropylcarbamothioylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 8669153
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 7605648
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442987
N-(2-chloro-4,6-dimethylphenyl)-N-[4-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 38861852
ethyl 1-[[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 8772824
N-methyl-N-[4-[[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 97004619
(3S)-1-[(2,3-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 26458106
1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 6456279
N-cyclopropyl-N-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 111442466

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide (CID 8543369) is (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide is CC(=O)N(c1nc(CN2CCC[C@@H](C(N)=O)C2)cs1)c1c(C)cc(C)cc1Cl.
What is the InChIKey of (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide?
The InChIKey is BRUODHDHAAEFEN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-12-7-13(2)18(17(21)8-12)25(14(3)26)20-23-16(11-28-20)10-24-6-4-5-15(9-24)19(22)27/h7-8,11,15H,4-6,9-10H2,1-3H3,(H2,22,27)/t15-/m1/s1.
What are the key properties of (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide?
(3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 8543369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).