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

C23H28N6O4S — CID 87222477

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-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(COC)c2s1
InChIInChI=1S/C23H28N6O4S/c1-4-24-21(32)28-22-27-17-10-14(9-15(13-33-3)18(17)34-22)16-11-25-20(26-12-16)29-7-5-23(2,6-8-29)19(30)31/h9-12H,4-8,13H2,1-3H3,(H,30,31)(H2,24,27,28,32)
InChIKeyKOLVVJOFVJGNBD-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.73
Rot. Bonds7

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

1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 87222477) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID87222477
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-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(COC)c2s1
InChIInChI=1S/C23H28N6O4S/c1-4-24-21(32)28-22-27-17-10-14(9-15(13-33-3)18(17)34-22)16-11-25-20(26-12-16)29-7-5-23(2,6-8-29)19(30)31/h9-12H,4-8,13H2,1-3H3,(H,30,31)(H2,24,27,28,32)
InChIKeyKOLVVJOFVJGNBD-UHFFFAOYSA-N
XLogP3.73
TPSA129.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.73
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-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 87222477) is 1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-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(COC)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is KOLVVJOFVJGNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-4-24-21(32)28-22-27-17-10-14(9-15(13-33-3)18(17)34-22)16-11-25-20(26-12-16)29-7-5-23(2,6-8-29)19(30)31/h9-12H,4-8,13H2,1-3H3,(H,30,31)(H2,24,27,28,32).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 3.73, 7 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-(methoxymethyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 87222477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).