1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

C32H36F2N8O3S — CID 87222646

IUPAC1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-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(-c3ccc(CN4CCC(F)(F)CC4)cn3)c2s1
InChIInChI=1S/C32H36F2N8O3S/c1-3-35-29(45)40-30-39-25-15-21(22-17-37-28(38-18-22)42-12-6-31(2,7-13-42)27(43)44)14-23(26(25)46-30)24-5-4-20(16-36-24)19-41-10-8-32(33,34)9-11-41/h4-5,14-18H,3,6-13,19H2,1-2H3,(H,43,44)(H2,35,39,40,45)
InChIKeyOEGHAFZHYXDDEL-UHFFFAOYSA-N
MW650.76 g/mol
LogP5.88
Rot. Bonds8

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

1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 87222646) has the molecular formula C32H36F2N8O3S and a molecular weight of 650.76 g/mol. Its IUPAC name is 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID87222646
Molecular FormulaC32H36F2N8O3S
Molecular Weight650.76 g/mol
Exact Mass650.26
IUPAC Name1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-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(-c3ccc(CN4CCC(F)(F)CC4)cn3)c2s1
InChIInChI=1S/C32H36F2N8O3S/c1-3-35-29(45)40-30-39-25-15-21(22-17-37-28(38-18-22)42-12-6-31(2,7-13-42)27(43)44)14-23(26(25)46-30)24-5-4-20(16-36-24)19-41-10-8-32(33,34)9-11-41/h4-5,14-18H,3,6-13,19H2,1-2H3,(H,43,44)(H2,35,39,40,45)
InChIKeyOEGHAFZHYXDDEL-UHFFFAOYSA-N
XLogP5.88
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid 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-Ethyl-3-(5-(2-(2-hydroxypropan-2-yl)pyrimidin-5-yl)-7-(pyridin-2-yl)benzo[d]thiazol-2-yl)urea
CID 71726538
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-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrazin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56952323
1-[5-[2-(Ethylcarbamoylamino)-7-(2-pyridyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 56953308
1-Ethyl-3-[5-[2-(1-hydroxy-2-morpholin-4-ylethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765071
1-Ethyl-3-[5-[2-(1-hydroxy-2,2-dimethylpropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765170
1-Ethyl-3-[5-[2-(1-hydroxybutyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765171
1-Ethyl-3-[7-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
CID 71765203
1-[7-[4-[(3,3-Difluoropyrrolidin-1-yl)methyl]pyridin-2-yl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71765563

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 87222646) is 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-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(-c3ccc(CN4CCC(F)(F)CC4)cn3)c2s1.
What is the InChIKey of 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is OEGHAFZHYXDDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O3S/c1-3-35-29(45)40-30-39-25-15-21(22-17-37-28(38-18-22)42-12-6-31(2,7-13-42)27(43)44)14-23(26(25)46-30)24-5-4-20(16-36-24)19-41-10-8-32(33,34)9-11-41/h4-5,14-18H,3,6-13,19H2,1-2H3,(H,43,44)(H2,35,39,40,45).
What are the key properties of 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 650.76 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 87222646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).