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

C27H28N6O3S — CID 72722804

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H28N6O3S/c1-3-28-25(36)32-26-31-21-15-18(14-19(23(21)37-26)20-6-4-5-11-29-20)17-7-8-22(30-16-17)33-12-9-27(2,10-13-33)24(34)35/h4-8,11,14-16H,3,9-10,12-13H2,1-2H3,(H,34,35)(H2,28,31,32,36)
InChIKeyKDEJGQOKCYEPLC-UHFFFAOYSA-N
MW516.63 g/mol
LogP5.25
Rot. Bonds6

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

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 72722804) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID72722804
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H28N6O3S/c1-3-28-25(36)32-26-31-21-15-18(14-19(23(21)37-26)20-6-4-5-11-29-20)17-7-8-22(30-16-17)33-12-9-27(2,10-13-33)24(34)35/h4-8,11,14-16H,3,9-10,12-13H2,1-2H3,(H,34,35)(H2,28,31,32,36)
InChIKeyKDEJGQOKCYEPLC-UHFFFAOYSA-N
XLogP5.25
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid (CID 72722804) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3ccc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is KDEJGQOKCYEPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-3-28-25(36)32-26-31-21-15-18(14-19(23(21)37-26)20-6-4-5-11-29-20)17-7-8-22(30-16-17)33-12-9-27(2,10-13-33)24(34)35/h4-8,11,14-16H,3,9-10,12-13H2,1-2H3,(H,34,35)(H2,28,31,32,36).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 516.63 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 72722804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).