[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

C28H34ClN3O3S — CID 42779135

IUPAC[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(CCN(Cc2cccc(Cl)c2)Cc2nc(C(=O)N3CCC(C)CC3)cs2)cc1OC
InChIInChI=1S/C28H34ClN3O3S/c1-20-9-13-32(14-10-20)28(33)24-19-36-27(30-24)18-31(17-22-5-4-6-23(29)15-22)12-11-21-7-8-25(34-2)26(16-21)35-3/h4-8,15-16,19-20H,9-14,17-18H2,1-3H3
InChIKeyQGHAOJJYKKOZNP-UHFFFAOYSA-N
MW528.12 g/mol
LogP5.93
Rot. Bonds10

About [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 42779135) has the molecular formula C28H34ClN3O3S and a molecular weight of 528.12 g/mol. Its IUPAC name is [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID42779135
Molecular FormulaC28H34ClN3O3S
Molecular Weight528.12 g/mol
Exact Mass527.20
IUPAC Name[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(CCN(Cc2cccc(Cl)c2)Cc2nc(C(=O)N3CCC(C)CC3)cs2)cc1OC
InChIInChI=1S/C28H34ClN3O3S/c1-20-9-13-32(14-10-20)28(33)24-19-36-27(30-24)18-31(17-22-5-4-6-23(29)15-22)12-11-21-7-8-25(34-2)26(16-21)35-3/h4-8,15-16,19-20H,9-14,17-18H2,1-3H3
InChIKeyQGHAOJJYKKOZNP-UHFFFAOYSA-N
XLogP5.93
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.12
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]methanone
CID 3410216
ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 42779102
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4682865
3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 5078277
1-[4-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032060
[2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4057387
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6027284
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4219827
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5056659
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4058059
ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 1031965
3-[1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 3628052

Frequently Asked Questions

What is the IUPAC name of [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 42779135) is [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is COc1ccc(CCN(Cc2cccc(Cl)c2)Cc2nc(C(=O)N3CCC(C)CC3)cs2)cc1OC.
What is the InChIKey of [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is QGHAOJJYKKOZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3S/c1-20-9-13-32(14-10-20)28(33)24-19-36-27(30-24)18-31(17-22-5-4-6-23(29)15-22)12-11-21-7-8-25(34-2)26(16-21)35-3/h4-8,15-16,19-20H,9-14,17-18H2,1-3H3.
What are the key properties of [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 528.12 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 42779135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).