methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate

C29H37N5O3S — CID 76566952

IUPACmethyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1
InChIInChI=1S/C29H37N5O3S/c1-20(9-13-30-28(35)27-21(2)31-19-32-22(27)3)33-14-10-26(11-15-33)34(17-23-12-16-38-18-23)25-7-5-24(6-8-25)29(36)37-4/h5-8,12,16,18-20,26H,9-11,13-15,17H2,1-4H3,(H,30,35)
InChIKeyDEMWTLWRFTXWGW-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.62
Rot. Bonds10

About methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate

methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate (PubChem CID 76566952) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate
PubChem CID76566952
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Namemethyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1
InChIInChI=1S/C29H37N5O3S/c1-20(9-13-30-28(35)27-21(2)31-19-32-22(27)3)33-14-10-26(11-15-33)34(17-23-12-16-38-18-23)25-7-5-24(6-8-25)29(36)37-4/h5-8,12,16,18-20,26H,9-11,13-15,17H2,1-4H3,(H,30,35)
InChIKeyDEMWTLWRFTXWGW-UHFFFAOYSA-N
XLogP4.62
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-dichloro-N-[3-[4-[4-methoxy-N-(thiophen-3-ylmethyl)anilino]piperidin-1-yl]butyl]pyridine-4-carboxamide
CID 68971925
N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 44511967
2-chloro-N-[3-[4-[cyclohexylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 15941801
4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
CID 68970752
N-[(3R)-3-[4-[acetyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
CID 15941085
2-[4-[[1-[(2R)-4-aminobutan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]phenoxy]acetamide
CID 68974012
N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72713858
4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid
CID 68773466
5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide
CID 143378917
6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 15941082
2,6-dichloro-4-methyl-N-[3-[4-[2-methylpropanoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 73201633
N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide
CID 59458129

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate?
The IUPAC name of methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate (CID 76566952) is methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate?
The canonical SMILES for methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate is COC(=O)c1ccc(N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1.
What is the InChIKey of methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate?
The InChIKey is DEMWTLWRFTXWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-20(9-13-30-28(35)27-21(2)31-19-32-22(27)3)33-14-10-26(11-15-33)34(17-23-12-16-38-18-23)25-7-5-24(6-8-25)29(36)37-4/h5-8,12,16,18-20,26H,9-11,13-15,17H2,1-4H3,(H,30,35).
What are the key properties of methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate?
methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate has a molecular weight of 535.71 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[4-[(4,6-dimethylpyrimidine-5-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 76566952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).