1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate

C49H53N15O6S3 — CID 161414306

About 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate

1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate (PubChem CID 161414306) has the molecular formula C49H53N15O6S3 and a molecular weight of 1044.26 g/mol. Its IUPAC name is 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate
• PubChem CID: 161414306
• Molecular Formula: C49H53N15O6S3
• Molecular Weight: 1044.26 g/mol
• Exact Mass: 1043.35
• IUPAC Name: 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate
• SMILES: CCNC(=O)Nc1nc2cc(-c3ccc(C(=O)OC)nc3)ccc2s1.CCNC(=O)Nc1nc2cc(-c3ccn[nH]3)ccc2s1.CCNC(=O)Nc1nc2cc(-c3cnn(CCN4CCOCC4)c3)ccc2s1
• InChI: InChI=1S/C19H24N6O2S.C17H16N4O3S.C13H13N5OS/c1-2-20-18(26)23-19-22-16-11-14(3-4-17(16)28-19)15-12-21-25(13-15)6-5-24-7-9-27-10-8-24;1-3-18-16(23)21-17-20-13-8-10(5-7-14(13)25-17)11-4-6-12(19-9-11)15(22)24-2;1-2-14-12(19)17-13-16-10-7-8(3-4-11(10)20-13)9-5-6-15-18-9/h3-4,11-13H,2,5-10H2,1H3,(H2,20,22,23,26);4-9H,3H2,1-2H3,(H2,18,20,21,23);3-7H,2H2,1H3,(H,15,18)(H2,14,16,17,19)
• InChIKey: VVWKWXMBOVKCIY-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 260.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.26
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

The IUPAC name of 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate (CID 161414306) is 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate.

What is the SMILES notation for 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

The canonical SMILES for 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate is CCNC(=O)Nc1nc2cc(-c3ccc(C(=O)OC)nc3)ccc2s1.CCNC(=O)Nc1nc2cc(-c3ccn[nH]3)ccc2s1.CCNC(=O)Nc1nc2cc(-c3cnn(CCN4CCOCC4)c3)ccc2s1.

What is the InChIKey of 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

The InChIKey is VVWKWXMBOVKCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S.C17H16N4O3S.C13H13N5OS/c1-2-20-18(26)23-19-22-16-11-14(3-4-17(16)28-19)15-12-21-25(13-15)6-5-24-7-9-27-10-8-24;1-3-18-16(23)21-17-20-13-8-10(5-7-14(13)25-17)11-4-6-12(19-9-11)15(22)24-2;1-2-14-12(19)17-13-16-10-7-8(3-4-11(10)20-13)9-5-6-15-18-9/h3-4,11-13H,2,5-10H2,1H3,(H2,20,22,23,26);4-9H,3H2,1-2H3,(H2,18,20,21,23);3-7H,2H2,1H3,(H,15,18)(H2,14,16,17,19).

What are the key properties of 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate?

1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate has a molecular weight of 1044.26 g/mol, XLogP of 8.75, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(1H-pyrazol-5-yl)-1,3-benzothiazol-2-yl]urea;methyl 5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 161414306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).