[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C20H27N3O3S — CID 24818950

IUPAC[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-13(2)19-22-16(12-27-19)20(24)23-9-5-6-15(11-23)21-14-7-8-17(25-3)18(10-14)26-4/h7-8,10,12-13,15,21H,5-6,9,11H2,1-4H3
InChIKeyUPQVHCDQNBRVMR-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.00
Rot. Bonds6

About [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 24818950) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID24818950
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCOc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1OC
InChIInChI=1S/C20H27N3O3S/c1-13(2)19-22-16(12-27-19)20(24)23-9-5-6-15(11-23)21-14-7-8-17(25-3)18(10-14)26-4/h7-8,10,12-13,15,21H,5-6,9,11H2,1-4H3
InChIKeyUPQVHCDQNBRVMR-UHFFFAOYSA-N
XLogP4.00
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70683920
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethoxy-phenyl)-N'-(4-methyl-thiazol-2-yl)-succinamide
CID 3210657
1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine
CID 24816858
N-[2-[4-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]-2-chloro-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 91800597
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3591625
N-Cyclohexylcarbamoylmethyl-N-(3,4-dimethoxy-phenyl)-N'-(4-methyl-thiazol-2-yl)-succinamide
CID 3212297
N'-(2,3-Dihydro-1,4-benzodioxin-6-YL)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-YL)ethyl]ethanediamide
CID 16031928
N-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24790504
tert-butyl N-[(1S)-2-methyl-1-[4-[[(1S)-2-methyl-1-[4-[(3,4,5-trimethoxyphenyl)carbamoyl]-1,3-thiazol-2-yl]propyl]carbamoyl]-1,3-thiazol-2-yl]propyl]carbamate
CID 90656753
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 2813321

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 24818950) is [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is COc1ccc(NC2CCCN(C(=O)c3csc(C(C)C)n3)C2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is UPQVHCDQNBRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-13(2)19-22-16(12-27-19)20(24)23-9-5-6-15(11-23)21-14-7-8-17(25-3)18(10-14)26-4/h7-8,10,12-13,15,21H,5-6,9,11H2,1-4H3.
What are the key properties of [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 389.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyanilino)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 24818950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).