1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea

C106H112F3N27O14S4 — CID 159126653

About 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 159126653) has the molecular formula C106H112F3N27O14S4 and a molecular weight of 2173.50 g/mol. Its IUPAC name is 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 159126653
• Molecular Formula: C106H112F3N27O14S4
• Molecular Weight: 2173.50 g/mol
• Exact Mass: 2171.77
• IUPAC Name: 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3ccc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(N4CCC(C(=O)O)CC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(N4CCC(C)(C(=O)O)CC4)ncn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCOCC4)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C28H31N7O4S.C27H27F3N6O3S.C27H30N8O4S.C24H24N6O3S/c1-4-29-26(38)34-27-33-22-12-17(18-14-31-25(32-15-18)28(2,3)39)11-20(23(22)40-27)21-13-19(5-8-30-21)35-9-6-16(7-10-35)24(36)37;1-2-31-25(38)35-26-34-22-13-18(17-3-4-20(33-14-17)24(37)27(28,29)30)12-19(23(22)40-26)21-11-16(5-6-32-21)15-36-7-9-39-10-8-36;1-4-28-25(39)34-26-33-20-10-16(17-12-29-23(15(2)36)30-13-17)9-18(22(20)40-26)19-11-21(32-14-31-19)35-7-5-27(3,6-8-35)24(37)38;1-2-25-22(31)30-23-29-19-12-15(11-17(20(19)34-23)18-5-3-4-8-26-18)16-13-27-21(28-14-16)24(32)6-9-33-10-7-24/h5,8,11-16,39H,4,6-7,9-10H2,1-3H3,(H,36,37)(H2,29,33,34,38);3-6,11-14,24,37H,2,7-10,15H2,1H3,(H2,31,34,35,38);9-15,36H,4-8H2,1-3H3,(H,37,38)(H2,28,33,34,39);3-5,8,11-14,32H,2,6-7,9-10H2,1H3,(H2,25,29,30,31)
• InChIKey: KGJCGLYPIVXFTQ-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 554.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.50
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 159126653) is 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(N4CCC(C(=O)O)CC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(N4CCC(C)(C(=O)O)CC4)ncn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCOCC4)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is KGJCGLYPIVXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S.C27H27F3N6O3S.C27H30N8O4S.C24H24N6O3S/c1-4-29-26(38)34-27-33-22-12-17(18-14-31-25(32-15-18)28(2,3)39)11-20(23(22)40-27)21-13-19(5-8-30-21)35-9-6-16(7-10-35)24(36)37;1-2-31-25(38)35-26-34-22-13-18(17-3-4-20(33-14-17)24(37)27(28,29)30)12-19(23(22)40-26)21-11-16(5-6-32-21)15-36-7-9-39-10-8-36;1-4-28-25(39)34-26-33-20-10-16(17-12-29-23(15(2)36)30-13-17)9-18(22(20)40-26)19-11-21(32-14-31-19)35-7-5-27(3,6-8-35)24(37)38;1-2-25-22(31)30-23-29-19-12-15(11-17(20(19)34-23)18-5-3-4-8-26-18)16-13-27-21(28-14-16)24(32)6-9-33-10-7-24/h5,8,11-16,39H,4,6-7,9-10H2,1-3H3,(H,36,37)(H2,29,33,34,38);3-6,11-14,24,37H,2,7-10,15H2,1H3,(H2,31,34,35,38);9-15,36H,4-8H2,1-3H3,(H,37,38)(H2,28,33,34,39);3-5,8,11-14,32H,2,6-7,9-10H2,1H3,(H2,25,29,30,31).

What are the key properties of 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 2173.50 g/mol, XLogP of 17.53, 26 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(ethylcarbamoylamino)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid;1-[2-[2-(ethylcarbamoylamino)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-7-yl]-4-pyridinyl]piperidine-4-carboxylic acid;1-ethyl-3-[5-[2-(4-hydroxyoxan-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 159126653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).