1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate

C54H52F6N14O6S2 — CID 157317759

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)OCC)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C28H28F3N7O3S.C26H24F3N7O3S/c1-3-32-25(40)37-26-36-21-14-17(13-19(22(21)42-26)20-7-5-6-10-33-20)18-15-34-24(35-16-18)38-11-8-27(9-12-38,28(29,30)31)23(39)41-4-2;1-2-30-23(39)35-24-34-19-12-15(11-17(20(19)40-24)18-5-3-4-8-31-18)16-13-32-22(33-14-16)36-9-6-25(7-10-36,21(37)38)26(27,28)29/h5-7,10,13-16H,3-4,8-9,11-12H2,1-2H3,(H2,32,36,37,40);3-5,8,11-14H,2,6-7,9-10H2,1H3,(H,37,38)(H2,30,34,35,39)
InChIKeyBDUQYZQSJWBTDC-UHFFFAOYSA-N
MW1171.22 g/mol
LogP10.86
Rot. Bonds13

About 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 157317759) has the molecular formula C54H52F6N14O6S2 and a molecular weight of 1171.22 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate
PubChem CID157317759
Molecular FormulaC54H52F6N14O6S2
Molecular Weight1171.22 g/mol
Exact Mass1170.35
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)OCC)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C28H28F3N7O3S.C26H24F3N7O3S/c1-3-32-25(40)37-26-36-21-14-17(13-19(22(21)42-26)20-7-5-6-10-33-20)18-15-34-24(35-16-18)38-11-8-27(9-12-38,28(29,30)31)23(39)41-4-2;1-2-30-23(39)35-24-34-19-12-15(11-17(20(19)40-24)18-5-3-4-8-31-18)16-13-32-22(33-14-16)36-9-6-25(7-10-36,21(37)38)26(27,28)29/h5-7,10,13-16H,3-4,8-9,11-12H2,1-2H3,(H2,32,36,37,40);3-5,8,11-14H,2,6-7,9-10H2,1H3,(H,37,38)(H2,30,34,35,39)
InChIKeyBDUQYZQSJWBTDC-UHFFFAOYSA-N
XLogP10.86
TPSA255.46 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.22
LogP ≤ 510.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate with MolForge

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Related Compounds

1-[5-[2-(Ethylcarbamoylamino)-7-(2-pyridyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methyl-piperidine-4-carboxylic acid
CID 72724620
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 73671601
4-Ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56941362
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72722804
1-[5-[2-(Ethylcarbamoylamino)-7-(2-pyridyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 56953308
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid
CID 72722662
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylsulfonylpiperidine-4-carboxylic acid
CID 72722663
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
4-Amino-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 72722665
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylazepane-4-carboxylic acid
CID 72722805
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72723078
1-(5-{2-[(Ethylcarbamoyl)amino]-7-(pyridin-2-yl)-1,3-benzothiazol-5-yl}-1,2,4-thiadiazol-3-yl)-4-methylpiperidine-4-carboxylic acid
CID 72723079

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-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate (CID 157317759) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)OCC)(C(F)(F)F)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-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate?
The InChIKey is BDUQYZQSJWBTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3S.C26H24F3N7O3S/c1-3-32-25(40)37-26-36-21-14-17(13-19(22(21)42-26)20-7-5-6-10-33-20)18-15-34-24(35-16-18)38-11-8-27(9-12-38,28(29,30)31)23(39)41-4-2;1-2-30-23(39)35-24-34-19-12-15(11-17(20(19)40-24)18-5-3-4-8-31-18)16-13-32-22(33-14-16)36-9-6-25(7-10-36,21(37)38)26(27,28)29/h5-7,10,13-16H,3-4,8-9,11-12H2,1-2H3,(H2,32,36,37,40);3-5,8,11-14H,2,6-7,9-10H2,1H3,(H,37,38)(H2,30,34,35,39).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 1171.22 g/mol, XLogP of 10.86, 13 rotatable bonds, 5 hydrogen bond donors, and 17 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-(trifluoromethyl)piperidine-4-carboxylic acid;ethyl 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 157317759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).