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

C22H28N6OS — CID 136504485

IUPAC5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCN1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N6OS/c1-28-11-8-14(9-12-28)19-26-20(24-15-5-4-10-23-13-15)18(21(29)27-19)22-25-16-6-2-3-7-17(16)30-22/h2-3,6-7,14-15,23H,4-5,8-13H2,1H3,(H2,24,26,27,29)/t15-/m1/s1
InChIKeyVSOXNTHAMNCHPK-OAHLLOKOSA-N
MW424.57 g/mol
LogP3.02
Rot. Bonds4

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

5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136504485) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
PubChem CID136504485
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
SMILESCN1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N6OS/c1-28-11-8-14(9-12-28)19-26-20(24-15-5-4-10-23-13-15)18(21(29)27-19)22-25-16-6-2-3-7-17(16)30-22/h2-3,6-7,14-15,23H,4-5,8-13H2,1H3,(H2,24,26,27,29)/t15-/m1/s1
InChIKeyVSOXNTHAMNCHPK-OAHLLOKOSA-N
XLogP3.02
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one (CID 136504485) is 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is CN1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is VSOXNTHAMNCHPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-28-11-8-14(9-12-28)19-26-20(24-15-5-4-10-23-13-15)18(21(29)27-19)22-25-16-6-2-3-7-17(16)30-22/h2-3,6-7,14-15,23H,4-5,8-13H2,1H3,(H2,24,26,27,29)/t15-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 424.57 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136504485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).