[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C39H41FN4O4S — CID 5056659

IUPAC[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(CCN(Cc2ccc(OCc3ccccc3)cc2)Cc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1OC
InChIInChI=1S/C39H41FN4O4S/c1-46-36-17-14-29(24-37(36)47-2)18-19-42(25-30-12-15-32(16-13-30)48-27-31-8-4-3-5-9-31)26-38-41-34(28-49-38)39(45)44-22-20-43(21-23-44)35-11-7-6-10-33(35)40/h3-17,24,28H,18-23,25-27H2,1-2H3
InChIKeyBRQQFFKXWIRPQQ-UHFFFAOYSA-N
MW680.85 g/mol
LogP7.09
Rot. Bonds14

About [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 5056659) has the molecular formula C39H41FN4O4S and a molecular weight of 680.85 g/mol. Its IUPAC name is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID5056659
Molecular FormulaC39H41FN4O4S
Molecular Weight680.85 g/mol
Exact Mass680.28
IUPAC Name[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(CCN(Cc2ccc(OCc3ccccc3)cc2)Cc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1OC
InChIInChI=1S/C39H41FN4O4S/c1-46-36-17-14-29(24-37(36)47-2)18-19-42(25-30-12-15-32(16-13-30)48-27-31-8-4-3-5-9-31)26-38-41-34(28-49-38)39(45)44-22-20-43(21-23-44)35-11-7-6-10-33(35)40/h3-17,24,28H,18-23,25-27H2,1-2H3
InChIKeyBRQQFFKXWIRPQQ-UHFFFAOYSA-N
XLogP7.09
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[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
[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
[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-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4058059
[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]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4682865
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5061135
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-[[(2-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42665362
[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42779135
[2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1030923
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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [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) is [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is COc1ccc(CCN(Cc2ccc(OCc3ccccc3)cc2)Cc2nc(C(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1OC.
What is the InChIKey of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is BRQQFFKXWIRPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN4O4S/c1-46-36-17-14-29(24-37(36)47-2)18-19-42(25-30-12-15-32(16-13-30)48-27-31-8-4-3-5-9-31)26-38-41-34(28-49-38)39(45)44-22-20-43(21-23-44)35-11-7-6-10-33(35)40/h3-17,24,28H,18-23,25-27H2,1-2H3.
What are the key properties of [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 680.85 g/mol, XLogP of 7.09, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5056659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).