2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one

C23H28N6O2S — CID 136932649

IUPAC2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H28N6O2S/c1-14(30)29-11-8-15(9-12-29)20-27-21(25-16-5-4-10-24-13-16)19(22(31)28-20)23-26-17-6-2-3-7-18(17)32-23/h2-3,6-7,15-16,24H,4-5,8-13H2,1H3,(H2,25,27,28,31)/t16-/m1/s1
InChIKeyKPZDXLWKLYSPGV-MRXNPFEDSA-N
MW452.58 g/mol
LogP2.94
Rot. Bonds4

About 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one

2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136932649) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136932649
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C23H28N6O2S/c1-14(30)29-11-8-15(9-12-29)20-27-21(25-16-5-4-10-24-13-16)19(22(31)28-20)23-26-17-6-2-3-7-18(17)32-23/h2-3,6-7,15-16,24H,4-5,8-13H2,1H3,(H2,25,27,28,31)/t16-/m1/s1
InChIKeyKPZDXLWKLYSPGV-MRXNPFEDSA-N
XLogP2.94
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136932649) is 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is CC(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is KPZDXLWKLYSPGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-14(30)29-11-8-15(9-12-29)20-27-21(25-16-5-4-10-24-13-16)19(22(31)28-20)23-26-17-6-2-3-7-18(17)32-23/h2-3,6-7,15-16,24H,4-5,8-13H2,1H3,(H2,25,27,28,31)/t16-/m1/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 452.58 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136932649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).