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

C23H28N6O3S — CID 136508850

IUPACmethyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)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/h2-3,6-7,14-15,24H,4-5,8-13H2,1H3,(H2,25,27,28,30)/t15-/m1/s1
InChIKeyIBSKDQJNDIMKAV-OAHLLOKOSA-N
MW468.58 g/mol
LogP3.16
Rot. Bonds4

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

methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 136508850) 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]amino]-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]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID136508850
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]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)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/h2-3,6-7,14-15,24H,4-5,8-13H2,1H3,(H2,25,27,28,30)/t15-/m1/s1
InChIKeyIBSKDQJNDIMKAV-OAHLLOKOSA-N
XLogP3.16
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]amino]-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]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate (CID 136508850) is methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-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]amino]-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]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate is COC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is IBSKDQJNDIMKAV-OAHLLOKOSA-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/h2-3,6-7,14-15,24H,4-5,8-13H2,1H3,(H2,25,27,28,30)/t15-/m1/s1.
What are the key properties of methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate?
methyl 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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]amino]-1H-pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136508850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).