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

C26H34N6O3S — CID 136504489

IUPACtert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C26H34N6O3S/c1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16/h4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33)/t17-/m1/s1
InChIKeyVWIKKXBXTUGFSJ-QGZVFWFLSA-N
MW510.66 g/mol
LogP4.32
Rot. Bonds4

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

tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 136504489) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID136504489
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Nametert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C26H34N6O3S/c1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16/h4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33)/t17-/m1/s1
InChIKeyVWIKKXBXTUGFSJ-QGZVFWFLSA-N
XLogP4.32
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 136504489) is tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is VWIKKXBXTUGFSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16/h4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33)/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 136504489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).