ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C30H36FN3O5S — CID 1031965

IUPACethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C30H36FN3O5S/c1-4-39-30(36)23-6-5-14-34(18-23)29(35)25-20-40-28(32-25)19-33(17-22-7-10-24(31)11-8-22)15-13-21-9-12-26(37-2)27(16-21)38-3/h7-12,16,20,23H,4-6,13-15,17-19H2,1-3H3/t23-/m0/s1
InChIKeyMSYSZIGXTARUAC-QHCPKHFHSA-N
MW569.70 g/mol
LogP4.96
Rot. Bonds12

About ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 1031965) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID1031965
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Nameethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(F)cc3)n2)C1
InChIInChI=1S/C30H36FN3O5S/c1-4-39-30(36)23-6-5-14-34(18-23)29(35)25-20-40-28(32-25)19-33(17-22-7-10-24(31)11-8-22)15-13-21-9-12-26(37-2)27(16-21)38-3/h7-12,16,20,23H,4-6,13-15,17-19H2,1-3H3/t23-/m0/s1
InChIKeyMSYSZIGXTARUAC-QHCPKHFHSA-N
XLogP4.96
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[2-[[(4-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 42779102
[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-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-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4682865
[2-[[(3-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42779135
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1031891
ethyl 1-[2-[(3-fluorophenoxy)methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 46003385
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
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
ethyl 1-[2-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000327
[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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 1031965) is ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2csc(CN(CCc3ccc(OC)c(OC)c3)Cc3ccc(F)cc3)n2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is MSYSZIGXTARUAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-4-39-30(36)23-6-5-14-34(18-23)29(35)25-20-40-28(32-25)19-33(17-22-7-10-24(31)11-8-22)15-13-21-9-12-26(37-2)27(16-21)38-3/h7-12,16,20,23H,4-6,13-15,17-19H2,1-3H3/t23-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 569.70 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 1031965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).