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

C31H29N7O3S — CID 72722662

IUPAC1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(c5ccccc5)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C31H29N7O3S/c1-2-32-29(41)37-30-36-25-17-20(16-23(26(25)42-30)24-10-6-7-13-33-24)21-18-34-28(35-19-21)38-14-11-31(12-15-38,27(39)40)22-8-4-3-5-9-22/h3-10,13,16-19H,2,11-12,14-15H2,1H3,(H,39,40)(H2,32,36,37,41)
InChIKeyPCQLZNPLABVNRW-UHFFFAOYSA-N
MW579.69 g/mol
LogP5.58
Rot. Bonds7

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

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 72722662) has the molecular formula C31H29N7O3S and a molecular weight of 579.69 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID72722662
Molecular FormulaC31H29N7O3S
Molecular Weight579.69 g/mol
Exact Mass579.21
IUPAC Name1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(c5ccccc5)CC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C31H29N7O3S/c1-2-32-29(41)37-30-36-25-17-20(16-23(26(25)42-30)24-10-6-7-13-33-24)21-18-34-28(35-19-21)38-14-11-31(12-15-38,27(39)40)22-8-4-3-5-9-22/h3-10,13,16-19H,2,11-12,14-15H2,1H3,(H,39,40)(H2,32,36,37,41)
InChIKeyPCQLZNPLABVNRW-UHFFFAOYSA-N
XLogP5.58
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.58
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-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid (CID 72722662) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-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-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C(=O)O)(c5ccccc5)CC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is PCQLZNPLABVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O3S/c1-2-32-29(41)37-30-36-25-17-20(16-23(26(25)42-30)24-10-6-7-13-33-24)21-18-34-28(35-19-21)38-14-11-31(12-15-38,27(39)40)22-8-4-3-5-9-22/h3-10,13,16-19H,2,11-12,14-15H2,1H3,(H,39,40)(H2,32,36,37,41).
What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid?
1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 579.69 g/mol, XLogP of 5.58, 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-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 72722662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).