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

C23H28N6O3S — CID 137279374

IUPACmethyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2=N/C(=N\[C@@H]3CCCNC3)C(c3nc4ccccc4s3)C(=O)N2)CC1
InChIInChI=1S/C23H28N6O3S/c1-32-23(31)29-11-8-14(9-12-29)19-27-20(25-15-5-4-10-24-13-15)18(21(30)28-19)22-26-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,18,24H,4-5,8-13H2,1H3,(H,25,27,28,30)/t15-,18?/m1/s1
InChIKeyNXPJPZSFRQLAMS-NNJIEVJOSA-N
MW468.58 g/mol
LogP2.54
Rot. Bonds3

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

methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 137279374) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID137279374
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Namemethyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C2=N/C(=N\[C@@H]3CCCNC3)C(c3nc4ccccc4s3)C(=O)N2)CC1
InChIInChI=1S/C23H28N6O3S/c1-32-23(31)29-11-8-14(9-12-29)19-27-20(25-15-5-4-10-24-13-15)18(21(30)28-19)22-26-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,18,24H,4-5,8-13H2,1H3,(H,25,27,28,30)/t15-,18?/m1/s1
InChIKeyNXPJPZSFRQLAMS-NNJIEVJOSA-N
XLogP2.54
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate (CID 137279374) is methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCC(C2=N/C(=N\[C@@H]3CCCNC3)C(c3nc4ccccc4s3)C(=O)N2)CC1.
What is the InChIKey of methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is NXPJPZSFRQLAMS-NNJIEVJOSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-32-23(31)29-11-8-14(9-12-29)19-27-20(25-15-5-4-10-24-13-15)18(21(30)28-19)22-26-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,18,24H,4-5,8-13H2,1H3,(H,25,27,28,30)/t15-,18?/m1/s1.
What are the key properties of methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate?
methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137279374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).