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

C26H33N7O4S — CID 56953216

IUPAC4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)O)CC4)nc3)cc(N3CCOCC3)c2s1
InChIInChI=1S/C26H33N7O4S/c1-3-26(22(34)35)5-7-33(8-6-26)23-28-15-18(16-29-23)17-13-19-21(20(14-17)32-9-11-37-12-10-32)38-25(30-19)31-24(36)27-4-2/h13-16H,3-12H2,1-2H3,(H,34,35)(H2,27,30,31,36)
InChIKeyVYLKCVDNRCETDL-UHFFFAOYSA-N
MW539.66 g/mol
LogP3.81
Rot. Bonds7

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

4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 56953216) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID56953216
Molecular FormulaC26H33N7O4S
Molecular Weight539.66 g/mol
Exact Mass539.23
IUPAC Name4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)O)CC4)nc3)cc(N3CCOCC3)c2s1
InChIInChI=1S/C26H33N7O4S/c1-3-26(22(34)35)5-7-33(8-6-26)23-28-15-18(16-29-23)17-13-19-21(20(14-17)32-9-11-37-12-10-32)38-25(30-19)31-24(36)27-4-2/h13-16H,3-12H2,1-2H3,(H,34,35)(H2,27,30,31,36)
InChIKeyVYLKCVDNRCETDL-UHFFFAOYSA-N
XLogP3.81
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-formyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid;4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-[(E)-methoxyiminomethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid;4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-[(Z)-methoxyiminomethyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 159126455
1-[5-[2-(ethylcarbamoylamino)-7-(morpholine-4-carbonyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 87222430
1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-morpholin-4-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 140764236
ethyl 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-propanoyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 86664049
1-[5-[2-(ethylcarbamoylamino)-7-ethynyl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953578
1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 87222477
1-[5-[7-(5-cyano-2-pyridinyl)-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
CID 87222592
1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 173035851
methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 123303148
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-hydroxypiperidine-4-carboxylic acid
CID 72722664
1-[5-[2-(ethylcarbamoylamino)-7-[[methyl(pyrimidin-2-yl)amino]methyl]-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953404
1-[5-[2-(ethylcarbamoylamino)-7-(2-methoxy-1,3-thiazol-4-yl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 56953490

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 56953216) is 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(CC)(C(=O)O)CC4)nc3)cc(N3CCOCC3)c2s1.
What is the InChIKey of 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is VYLKCVDNRCETDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-3-26(22(34)35)5-7-33(8-6-26)23-28-15-18(16-29-23)17-13-19-21(20(14-17)32-9-11-37-12-10-32)38-25(30-19)31-24(36)27-4-2/h13-16H,3-12H2,1-2H3,(H,34,35)(H2,27,30,31,36).
What are the key properties of 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 539.66 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[5-[2-(ethylcarbamoylamino)-7-morpholin-4-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56953216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).