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

C27H30N8O3S — CID 56953306

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4cnccn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1
InChIInChI=1S/C27H30N8O3S/c1-3-5-27(23(36)37)6-10-35(11-7-27)24-31-14-18(15-32-24)17-12-19(21-16-28-8-9-30-21)22-20(13-17)33-26(39-22)34-25(38)29-4-2/h8-9,12-16H,3-7,10-11H2,1-2H3,(H,36,37)(H2,29,33,34,38)
InChIKeyKEVFMPICOSXSNM-UHFFFAOYSA-N
MW546.66 g/mol
LogP4.82
Rot. Bonds8

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

1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid (PubChem CID 56953306) has the molecular formula C27H30N8O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
PubChem CID56953306
Molecular FormulaC27H30N8O3S
Molecular Weight546.66 g/mol
Exact Mass546.22
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4cnccn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1
InChIInChI=1S/C27H30N8O3S/c1-3-5-27(23(36)37)6-10-35(11-7-27)24-31-14-18(15-32-24)17-12-19(21-16-28-8-9-30-21)22-20(13-17)33-26(39-22)34-25(38)29-4-2/h8-9,12-16H,3-7,10-11H2,1-2H3,(H,36,37)(H2,29,33,34,38)
InChIKeyKEVFMPICOSXSNM-UHFFFAOYSA-N
XLogP4.82
TPSA146.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid (CID 56953306) is 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-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-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(c2ncc(-c3cc(-c4cnccn4)c4sc(NC(=O)NCC)nc4c3)cn2)CC1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
The InChIKey is KEVFMPICOSXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-3-5-27(23(36)37)6-10-35(11-7-27)24-31-14-18(15-32-24)17-12-19(21-16-28-8-9-30-21)22-20(13-17)33-26(39-22)34-25(38)29-4-2/h8-9,12-16H,3-7,10-11H2,1-2H3,(H,36,37)(H2,29,33,34,38).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid has a molecular weight of 546.66 g/mol, XLogP of 4.82, 8 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-pyrazin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-propylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56953306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).