1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid

C23H27N7O4S — CID 173035851

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-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(C(C)=NO)c2s1
InChIInChI=1S/C23H27N7O4S/c1-4-24-21(33)28-22-27-17-10-14(9-16(13(2)29-34)18(17)35-22)15-11-25-20(26-12-15)30-7-5-23(3,6-8-30)19(31)32/h9-12,34H,4-8H2,1-3H3,(H,31,32)(H2,24,27,28,33)
InChIKeyZBCAWBJRXPONFH-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.78
Rot. Bonds6

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

1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 173035851) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID173035851
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-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(C(C)=NO)c2s1
InChIInChI=1S/C23H27N7O4S/c1-4-24-21(33)28-22-27-17-10-14(9-16(13(2)29-34)18(17)35-22)15-11-25-20(26-12-15)30-7-5-23(3,6-8-30)19(31)32/h9-12,34H,4-8H2,1-3H3,(H,31,32)(H2,24,27,28,33)
InChIKeyZBCAWBJRXPONFH-UHFFFAOYSA-N
XLogP3.78
TPSA152.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid (CID 173035851) is 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-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(C(C)=NO)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is ZBCAWBJRXPONFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-4-24-21(33)28-22-27-17-10-14(9-16(13(2)29-34)18(17)35-22)15-11-25-20(26-12-15)30-7-5-23(3,6-8-30)19(31)32/h9-12,34H,4-8H2,1-3H3,(H,31,32)(H2,24,27,28,33).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 497.58 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(ethylcarbamoylamino)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 173035851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).