1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

C25H27N7O4S2 — CID 56953490

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3csc(OC)n3)c2s1
InChIInChI=1S/C25H27N7O4S2/c1-4-26-22(35)31-23-29-17-10-14(9-16(19(17)38-23)18-13-37-24(30-18)36-3)15-11-27-21(28-12-15)32-7-5-25(2,6-8-32)20(33)34/h9-13H,4-8H2,1-3H3,(H,33,34)(H2,26,29,31,35)
InChIKeyOASNACIRCRZKGU-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.72
Rot. Bonds7

About 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 56953490) has the molecular formula C25H27N7O4S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID56953490
Molecular FormulaC25H27N7O4S2
Molecular Weight553.67 g/mol
Exact Mass553.16
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3csc(OC)n3)c2s1
InChIInChI=1S/C25H27N7O4S2/c1-4-26-22(35)31-23-29-17-10-14(9-16(19(17)38-23)18-13-37-24(30-18)36-3)15-11-27-21(28-12-15)32-7-5-25(2,6-8-32)20(33)34/h9-13H,4-8H2,1-3H3,(H,33,34)(H2,26,29,31,35)
InChIKeyOASNACIRCRZKGU-UHFFFAOYSA-N
XLogP4.72
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.72
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-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 56953490) is 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3csc(OC)n3)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is OASNACIRCRZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4S2/c1-4-26-22(35)31-23-29-17-10-14(9-16(19(17)38-23)18-13-37-24(30-18)36-3)15-11-27-21(28-12-15)32-7-5-25(2,6-8-32)20(33)34/h9-13H,4-8H2,1-3H3,(H,33,34)(H2,26,29,31,35).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 553.67 g/mol, XLogP of 4.72, 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-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56953490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).