2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

C21H23N5O4S — CID 87231478

IUPAC2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C21H23N5O4S/c1-13-5-6-15(17(9-13)26-7-3-2-4-8-26)24-20(29)25-21-22-11-14(31-21)10-18-23-16(12-30-18)19(27)28/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,27,28)(H2,22,24,25,29)
InChIKeyZFTDGTSKDPICML-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.36
Rot. Bonds6

About 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 87231478) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID87231478
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C21H23N5O4S/c1-13-5-6-15(17(9-13)26-7-3-2-4-8-26)24-20(29)25-21-22-11-14(31-21)10-18-23-16(12-30-18)19(27)28/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,27,28)(H2,22,24,25,29)
InChIKeyZFTDGTSKDPICML-UHFFFAOYSA-N
XLogP4.36
TPSA120.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 87231478) is 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(NC(=O)Nc2ncc(Cc3nc(C(=O)O)co3)s2)c(N2CCCCC2)c1.
What is the InChIKey of 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is ZFTDGTSKDPICML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-5-6-15(17(9-13)26-7-3-2-4-8-26)24-20(29)25-21-22-11-14(31-21)10-18-23-16(12-30-18)19(27)28/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H,27,28)(H2,22,24,25,29).
What are the key properties of 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 87231478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).