methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate

C21H20N4O3S — CID 53145732

IUPACmethyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)cc1
InChIInChI=1S/C21H20N4O3S/c1-28-21(27)14-4-7-16(8-5-14)23-19(26)17-13-29-20(24-17)15-6-9-18(22-12-15)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,26)
InChIKeyCEHLGSHCCDMHSX-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 53145732) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID53145732
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Namemethyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)cc1
InChIInChI=1S/C21H20N4O3S/c1-28-21(27)14-4-7-16(8-5-14)23-19(26)17-13-29-20(24-17)15-6-9-18(22-12-15)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,26)
InChIKeyCEHLGSHCCDMHSX-UHFFFAOYSA-N
XLogP3.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145632
N-(3,4-dimethoxyphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145624
N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145637
N-cycloheptyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145639
N-(3,4-dimethylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145815
N,N-diethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145729
N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145746
N-(pyridin-4-ylmethyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145628
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 95095752
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145743
methyl 4-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-5-carboxylate
CID 154752871
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate (CID 53145732) is methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2csc(-c3ccc(N4CCCC4)nc3)n2)cc1.
What is the InChIKey of methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is CEHLGSHCCDMHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-28-21(27)14-4-7-16(8-5-14)23-19(26)17-13-29-20(24-17)15-6-9-18(22-12-15)25-10-2-3-11-25/h4-9,12-13H,2-3,10-11H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate?
methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 408.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53145732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).