4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide

C23H29N7O2S — CID 136508839

IUPAC4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H29N7O2S/c1-24-23(32)30-11-8-14(9-12-30)19-28-20(26-15-5-4-10-25-13-15)18(21(31)29-19)22-27-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,25H,4-5,8-13H2,1H3,(H,24,32)(H2,26,28,29,31)/t15-/m1/s1
InChIKeyAVWSEZMXDHEVFF-OAHLLOKOSA-N
MW467.60 g/mol
LogP2.73
Rot. Bonds4

About 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide

4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 136508839) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide
PubChem CID136508839
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC Name4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H29N7O2S/c1-24-23(32)30-11-8-14(9-12-30)19-28-20(26-15-5-4-10-25-13-15)18(21(31)29-19)22-27-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,25H,4-5,8-13H2,1H3,(H,24,32)(H2,26,28,29,31)/t15-/m1/s1
InChIKeyAVWSEZMXDHEVFF-OAHLLOKOSA-N
XLogP2.73
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide (CID 136508839) is 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is AVWSEZMXDHEVFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-24-23(32)30-11-8-14(9-12-30)19-28-20(26-15-5-4-10-25-13-15)18(21(31)29-19)22-27-16-6-2-3-7-17(16)33-22/h2-3,6-7,14-15,25H,4-5,8-13H2,1H3,(H,24,32)(H2,26,28,29,31)/t15-/m1/s1.
What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide?
4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 467.60 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-2-yl)-6-oxo-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-2-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 136508839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).