(3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

C23H28N6O3S — CID 136508697

IUPAC(3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCN1CCC(c2nc(N[C@@H]3CCCN(C(=O)O)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H28N6O3S/c1-28-11-8-14(9-12-28)19-26-20(24-15-5-4-10-29(13-15)23(31)32)18(21(30)27-19)22-25-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,31,32)(H2,24,26,27,30)/t15-/m1/s1
InChIKeyTZTDSTNNFHRGNP-OAHLLOKOSA-N
MW468.58 g/mol
LogP3.41
Rot. Bonds4

About (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid

(3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 136508697) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID136508697
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name(3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESCN1CCC(c2nc(N[C@@H]3CCCN(C(=O)O)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H28N6O3S/c1-28-11-8-14(9-12-28)19-26-20(24-15-5-4-10-29(13-15)23(31)32)18(21(30)27-19)22-25-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,31,32)(H2,24,26,27,30)/t15-/m1/s1
InChIKeyTZTDSTNNFHRGNP-OAHLLOKOSA-N
XLogP3.41
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 136508697) is (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is CN1CCC(c2nc(N[C@@H]3CCCN(C(=O)O)C3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is TZTDSTNNFHRGNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-28-11-8-14(9-12-28)19-26-20(24-15-5-4-10-29(13-15)23(31)32)18(21(30)27-19)22-25-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,31,32)(H2,24,26,27,30)/t15-/m1/s1.
What are the key properties of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 468.58 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 136508697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).