methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate

C25H26N4O4S — CID 142738849

IUPACmethyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ncc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)s2)c1
InChIInChI=1S/C25H26N4O4S/c1-33-24(31)19-7-5-6-18(14-19)23-27-16-21(34-23)22(30)26-15-17-10-12-29(13-11-17)25(32)28-20-8-3-2-4-9-20/h2-9,14,16-17H,10-13,15H2,1H3,(H,26,30)(H,28,32)
InChIKeyBTEBRUCBBTVHQL-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.27
Rot. Bonds6

About methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate

methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate (PubChem CID 142738849) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate
PubChem CID142738849
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Namemethyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ncc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)s2)c1
InChIInChI=1S/C25H26N4O4S/c1-33-24(31)19-7-5-6-18(14-19)23-27-16-21(34-23)22(30)26-15-17-10-12-29(13-11-17)25(32)28-20-8-3-2-4-9-20/h2-9,14,16-17H,10-13,15H2,1H3,(H,26,30)(H,28,32)
InChIKeyBTEBRUCBBTVHQL-UHFFFAOYSA-N
XLogP4.27
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate with MolForge

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Related Compounds

4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
CID 142738667
methyl 3-[5-[(1-benzylpiperidin-4-yl)carbamoyl]-1,3-thiazol-2-yl]benzoate
CID 142738884
methyl 4-[3-[[1-(phenylcarbamoyl)piperidin-4-yl]methyl]phenyl]thiophene-2-carboxylate
CID 175321235
3-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 63980183
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
4-[2-[[2-(3-methoxyphenyl)acetyl]amino]ethyl]-N-phenylpiperidine-1-carboxamide
CID 46381852
4-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]piperidine-1-carboxylic acid
CID 90895817
[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545366
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109289
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952168
[4-(ethylaminomethyl)piperidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119644496

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate (CID 142738849) is methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate is COC(=O)c1cccc(-c2ncc(C(=O)NCC3CCN(C(=O)Nc4ccccc4)CC3)s2)c1.
What is the InChIKey of methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate?
The InChIKey is BTEBRUCBBTVHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-33-24(31)19-7-5-6-18(14-19)23-27-16-21(34-23)22(30)26-15-17-10-12-29(13-11-17)25(32)28-20-8-3-2-4-9-20/h2-9,14,16-17H,10-13,15H2,1H3,(H,26,30)(H,28,32).
What are the key properties of methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate?
methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate has a molecular weight of 478.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[1-(phenylcarbamoyl)piperidin-4-yl]methylcarbamoyl]-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 142738849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).