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

C27H28FN7O4S — CID 87222595

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-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(-c3nccc(OC)c3F)c2s1
InChIInChI=1S/C27H28FN7O4S/c1-4-29-25(38)34-26-33-18-12-15(11-17(22(18)40-26)21-20(28)19(39-3)5-8-30-21)16-13-31-24(32-14-16)35-9-6-27(2,7-10-35)23(36)37/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H,36,37)(H2,29,33,34,38)
InChIKeyAFTLKGYVTIOXTL-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.80
Rot. Bonds7

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

1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 87222595) has the molecular formula C27H28FN7O4S and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID87222595
Molecular FormulaC27H28FN7O4S
Molecular Weight565.63 g/mol
Exact Mass565.19
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-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(-c3nccc(OC)c3F)c2s1
InChIInChI=1S/C27H28FN7O4S/c1-4-29-25(38)34-26-33-18-12-15(11-17(22(18)40-26)21-20(28)19(39-3)5-8-30-21)16-13-31-24(32-14-16)35-9-6-27(2,7-10-35)23(36)37/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H,36,37)(H2,29,33,34,38)
InChIKeyAFTLKGYVTIOXTL-UHFFFAOYSA-N
XLogP4.80
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 87222595) is 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-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(-c3nccc(OC)c3F)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is AFTLKGYVTIOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O4S/c1-4-29-25(38)34-26-33-18-12-15(11-17(22(18)40-26)21-20(28)19(39-3)5-8-30-21)16-13-31-24(32-14-16)35-9-6-27(2,7-10-35)23(36)37/h5,8,11-14H,4,6-7,9-10H2,1-3H3,(H,36,37)(H2,29,33,34,38).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 565.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(ethylcarbamoylamino)-7-(3-fluoro-4-methoxy-2-pyridinyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 87222595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).