1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid

C24H25N7O3S2 — CID 72723079

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3nc(N4CCC(C)(C(=O)O)CC4)ns3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H25N7O3S2/c1-3-25-22(34)29-23-27-17-13-14(12-15(18(17)35-23)16-6-4-5-9-26-16)19-28-21(30-36-19)31-10-7-24(2,8-11-31)20(32)33/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,32,33)(H2,25,27,29,34)
InChIKeyXVIKDVDCYZJEQZ-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.71
Rot. Bonds6

About 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 72723079) has the molecular formula C24H25N7O3S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID72723079
Molecular FormulaC24H25N7O3S2
Molecular Weight523.64 g/mol
Exact Mass523.15
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3nc(N4CCC(C)(C(=O)O)CC4)ns3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H25N7O3S2/c1-3-25-22(34)29-23-27-17-13-14(12-15(18(17)35-23)16-6-4-5-9-26-16)19-28-21(30-36-19)31-10-7-24(2,8-11-31)20(32)33/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,32,33)(H2,25,27,29,34)
InChIKeyXVIKDVDCYZJEQZ-UHFFFAOYSA-N
XLogP4.71
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid (CID 72723079) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3nc(N4CCC(C)(C(=O)O)CC4)ns3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is XVIKDVDCYZJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S2/c1-3-25-22(34)29-23-27-17-13-14(12-15(18(17)35-23)16-6-4-5-9-26-16)19-28-21(30-36-19)31-10-7-24(2,8-11-31)20(32)33/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,32,33)(H2,25,27,29,34).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 523.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-1,2,4-thiadiazol-3-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 72723079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).