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

C28H31N7O3S — CID 56953305

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4ccccn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1
InChIInChI=1S/C28H31N7O3S/c1-3-8-28(24(36)37)9-12-35(13-10-28)25-31-16-19(17-32-25)18-14-20(21-7-5-6-11-30-21)23-22(15-18)33-27(39-23)34-26(38)29-4-2/h5-7,11,14-17H,3-4,8-10,12-13H2,1-2H3,(H,36,37)(H2,29,33,34,38)
InChIKeyXWZGNAXIFOXKJQ-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.43
Rot. Bonds8

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

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 56953305) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
PubChem CID56953305
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4ccccn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1
InChIInChI=1S/C28H31N7O3S/c1-3-8-28(24(36)37)9-12-35(13-10-28)25-31-16-19(17-32-25)18-14-20(21-7-5-6-11-30-21)23-22(15-18)33-27(39-23)34-26(38)29-4-2/h5-7,11,14-17H,3-4,8-10,12-13H2,1-2H3,(H,36,37)(H2,29,33,34,38)
InChIKeyXWZGNAXIFOXKJQ-UHFFFAOYSA-N
XLogP5.43
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.43
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-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid (CID 56953305) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4ccccn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is XWZGNAXIFOXKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-3-8-28(24(36)37)9-12-35(13-10-28)25-31-16-19(17-32-25)18-14-20(21-7-5-6-11-30-21)23-22(15-18)33-27(39-23)34-26(38)29-4-2/h5-7,11,14-17H,3-4,8-10,12-13H2,1-2H3,(H,36,37)(H2,29,33,34,38).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 545.67 g/mol, XLogP of 5.43, 8 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-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56953305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).