methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate

C20H24N4O4S — CID 20973434

IUPACmethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC(C(=O)NCc2csc(C)n2)CC1
InChIInChI=1S/C20H24N4O4S/c1-13-22-15(12-29-13)11-21-18(25)14-7-9-24(10-8-14)20(27)23-17-6-4-3-5-16(17)19(26)28-2/h3-6,12,14H,7-11H2,1-2H3,(H,21,25)(H,23,27)
InChIKeyDKJWSSABCZFERL-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate

methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 20973434) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate
PubChem CID20973434
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Namemethyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCC(C(=O)NCc2csc(C)n2)CC1
InChIInChI=1S/C20H24N4O4S/c1-13-22-15(12-29-13)11-21-18(25)14-7-9-24(10-8-14)20(27)23-17-6-4-3-5-16(17)19(26)28-2/h3-6,12,14H,7-11H2,1-2H3,(H,21,25)(H,23,27)
InChIKeyDKJWSSABCZFERL-UHFFFAOYSA-N
XLogP2.80
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate (CID 20973434) is methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCC(C(=O)NCc2csc(C)n2)CC1.
What is the InChIKey of methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is DKJWSSABCZFERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13-22-15(12-29-13)11-21-18(25)14-7-9-24(10-8-14)20(27)23-17-6-4-3-5-16(17)19(26)28-2/h3-6,12,14H,7-11H2,1-2H3,(H,21,25)(H,23,27).
What are the key properties of methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 416.50 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoyl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 20973434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).