2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid

C31H34N4O4S — CID 67156063

IUPAC2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1nc(CC2CCN(c3ccc4sccc4c3)CC2)nc(C)c1OCc1ccccc1)C(=O)O
InChIInChI=1S/C31H34N4O4S/c1-3-25(31(37)38)33-30(36)28-29(39-19-22-7-5-4-6-8-22)20(2)32-27(34-28)17-21-11-14-35(15-12-21)24-9-10-26-23(18-24)13-16-40-26/h4-10,13,16,18,21,25H,3,11-12,14-15,17,19H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyASGDUPOXIQNAIQ-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.63
Rot. Bonds10

About 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid

2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid (PubChem CID 67156063) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid
PubChem CID67156063
Molecular FormulaC31H34N4O4S
Molecular Weight558.70 g/mol
Exact Mass558.23
IUPAC Name2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1nc(CC2CCN(c3ccc4sccc4c3)CC2)nc(C)c1OCc1ccccc1)C(=O)O
InChIInChI=1S/C31H34N4O4S/c1-3-25(31(37)38)33-30(36)28-29(39-19-22-7-5-4-6-8-22)20(2)32-27(34-28)17-21-11-14-35(15-12-21)24-9-10-26-23(18-24)13-16-40-26/h4-10,13,16,18,21,25H,3,11-12,14-15,17,19H2,1-2H3,(H,33,36)(H,37,38)
InChIKeyASGDUPOXIQNAIQ-UHFFFAOYSA-N
XLogP5.63
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-hydroxy-6-methyl-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carbonyl]amino]butanoic acid
CID 67155872
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219
tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
CID 58257724
2-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67155781
ethyl 2-[[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-6-methylsulfanyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123431841
2-[[2-[[1-(1-formyl-4-phenylcyclohexa-2,4-dien-1-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetic acid
CID 88867683
2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257727
6-methyl-5-phenylmethoxy-2-(3-piperidin-4-ylpropyl)pyrimidine-4-carboxylic acid
CID 67156396
6-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67156195
2-[[5-hydroxy-2-[[1-[4-[(5-hydroxy-3-pyridinyl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257529
2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid (CID 67156063) is 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid is CCC(NC(=O)c1nc(CC2CCN(c3ccc4sccc4c3)CC2)nc(C)c1OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid?
The InChIKey is ASGDUPOXIQNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-3-25(31(37)38)33-30(36)28-29(39-19-22-7-5-4-6-8-22)20(2)32-27(34-28)17-21-11-14-35(15-12-21)24-9-10-26-23(18-24)13-16-40-26/h4-10,13,16,18,21,25H,3,11-12,14-15,17,19H2,1-2H3,(H,33,36)(H,37,38).
What are the key properties of 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid?
2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid has a molecular weight of 558.70 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(1-benzothiophen-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67156063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).