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

C26H24F3N7O3S — CID 56953308

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H24F3N7O3S/c1-2-30-23(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/h3-5,8,11-14H,2,6-7,9-10H2,1H3,(H,37,38)(H2,30,34,35,39)
InChIKeyVMIAHALRMSSYGZ-UHFFFAOYSA-N
MW571.59 g/mol
LogP5.19
Rot. Bonds6

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

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 56953308) has the molecular formula C26H24F3N7O3S and a molecular weight of 571.59 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.

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
PubChem CID56953308
Molecular FormulaC26H24F3N7O3S
Molecular Weight571.59 g/mol
Exact Mass571.16
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(C(F)(F)F)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H24F3N7O3S/c1-2-30-23(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/h3-5,8,11-14H,2,6-7,9-10H2,1H3,(H,37,38)(H2,30,34,35,39)
InChIKeyVMIAHALRMSSYGZ-UHFFFAOYSA-N
XLogP5.19
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)piperidine-4-carboxylic acid?
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 (CID 56953308) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-4-carboxylic acid?
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 is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(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?
The InChIKey is VMIAHALRMSSYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O3S/c1-2-30-23(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/h3-5,8,11-14H,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?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 571.59 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 56953308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).