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

C26H27N7O5S2 — CID 72722663

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(S(C)(=O)=O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H27N7O5S2/c1-3-27-24(36)32-25-31-20-13-16(12-18(21(20)39-25)19-6-4-5-9-28-19)17-14-29-23(30-15-17)33-10-7-26(8-11-33,22(34)35)40(2,37)38/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H,34,35)(H2,27,31,32,36)
InChIKeyJMDUFIAKFPSXMZ-UHFFFAOYSA-N
MW581.68 g/mol
LogP3.42
Rot. Bonds7

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

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid (PubChem CID 72722663) has the molecular formula C26H27N7O5S2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid
PubChem CID72722663
Molecular FormulaC26H27N7O5S2
Molecular Weight581.68 g/mol
Exact Mass581.15
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(S(C)(=O)=O)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H27N7O5S2/c1-3-27-24(36)32-25-31-20-13-16(12-18(21(20)39-25)19-6-4-5-9-28-19)17-14-29-23(30-15-17)33-10-7-26(8-11-33,22(34)35)40(2,37)38/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H,34,35)(H2,27,31,32,36)
InChIKeyJMDUFIAKFPSXMZ-UHFFFAOYSA-N
XLogP3.42
TPSA167.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid (CID 72722663) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(S(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]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid?
The InChIKey is JMDUFIAKFPSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5S2/c1-3-27-24(36)32-25-31-20-13-16(12-18(21(20)39-25)19-6-4-5-9-28-19)17-14-29-23(30-15-17)33-10-7-26(8-11-33,22(34)35)40(2,37)38/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H,34,35)(H2,27,31,32,36).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid has a molecular weight of 581.68 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 72722663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).