methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate

C29H32N4O3S — CID 10984120

IUPACmethyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C2(N(CCc3c[nH]c4ccccc34)C(C)=O)CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C29H32N4O3S/c1-21(34)33(15-12-23-18-30-25-11-7-6-10-24(23)25)29(28-31-26(20-37-28)27(35)36-2)13-16-32(17-14-29)19-22-8-4-3-5-9-22/h3-11,18,20,30H,12-17,19H2,1-2H3
InChIKeyDYUZYOFBXYYCCB-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.99
Rot. Bonds8

About methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate

methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 10984120) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID10984120
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Namemethyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C2(N(CCc3c[nH]c4ccccc34)C(C)=O)CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C29H32N4O3S/c1-21(34)33(15-12-23-18-30-25-11-7-6-10-24(23)25)29(28-31-26(20-37-28)27(35)36-2)13-16-32(17-14-29)19-22-8-4-3-5-9-22/h3-11,18,20,30H,12-17,19H2,1-2H3
InChIKeyDYUZYOFBXYYCCB-UHFFFAOYSA-N
XLogP4.99
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2-(1H-Indol-3-ylcarbonyl)-4-thiazolecarboxylic acid methyl ester
CID 4668801
2-(1H-indol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095485
Bacillamide C
CID 24178996
2-(diaminomethylideneamino)ethyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324853
4-(diaminomethylideneamino)butyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324899
3-(diaminomethylideneamino)propyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324928
2-(1H-indol-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71602948
Bacillamide
CID 11077881
Bacillamide B
CID 24178902
2-(1-acetylamino-ethyl)-thiazole-4-carboxylic acid [2-(1H-indol-3-yl)-ethyl]-amide
CID 44820441
2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16187742
2-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16189043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 10984120) is methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C2(N(CCc3c[nH]c4ccccc34)C(C)=O)CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is DYUZYOFBXYYCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-21(34)33(15-12-23-18-30-25-11-7-6-10-24(23)25)29(28-31-26(20-37-28)27(35)36-2)13-16-32(17-14-29)19-22-8-4-3-5-9-22/h3-11,18,20,30H,12-17,19H2,1-2H3.
What are the key properties of methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate?
methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 516.67 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[acetyl-[2-(1H-indol-3-yl)ethyl]amino]-1-benzylpiperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10984120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).