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

C22H26N6O3S — CID 136508837

IUPAC(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C22H26N6O3S/c29-20-17(21-25-15-5-1-2-6-16(15)32-21)19(24-14-4-3-11-28(12-14)22(30)31)26-18(27-20)13-7-9-23-10-8-13/h1-2,5-6,13-14,23H,3-4,7-12H2,(H,30,31)(H2,24,26,27,29)/t14-/m1/s1
InChIKeyDREBSUYBCOWIKC-CQSZACIVSA-N
MW454.56 g/mol
LogP3.07
Rot. Bonds4

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

(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 136508837) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID136508837
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C22H26N6O3S/c29-20-17(21-25-15-5-1-2-6-16(15)32-21)19(24-14-4-3-11-28(12-14)22(30)31)26-18(27-20)13-7-9-23-10-8-13/h1-2,5-6,13-14,23H,3-4,7-12H2,(H,30,31)(H2,24,26,27,29)/t14-/m1/s1
InChIKeyDREBSUYBCOWIKC-CQSZACIVSA-N
XLogP3.07
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride
CID 159480487
tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 136504505
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 159501930
5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 161185303
5-(1,3-benzothiazol-2-yl)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136508750
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one
CID 136508751
5-(1,3-benzothiazol-2-yl)-2-[1-(oxolan-3-yl)piperidin-4-yl]-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137100638
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-(pyrrolidin-3-ylamino)-1H-pyrimidin-6-one;hydrochloride
CID 136983940
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid (CID 136508837) is (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is DREBSUYBCOWIKC-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26N6O3S/c29-20-17(21-25-15-5-1-2-6-16(15)32-21)19(24-14-4-3-11-28(12-14)22(30)31)26-18(27-20)13-7-9-23-10-8-13/h1-2,5-6,13-14,23H,3-4,7-12H2,(H,30,31)(H2,24,26,27,29)/t14-/m1/s1.
What are the key properties of (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 454.56 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 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)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 136508837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).