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

C24H32N6O3S2 — CID 136508832

IUPAC5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESCC(C)S(=O)(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C24H32N6O3S2/c1-15(2)35(32,33)30-12-9-16(10-13-30)21-28-22(26-17-6-5-11-25-14-17)20(23(31)29-21)24-27-18-7-3-4-8-19(18)34-24/h3-4,7-8,15-17,25H,5-6,9-14H2,1-2H3,(H2,26,28,29,31)/t17-/m1/s1
InChIKeyBIPPDPZDHDDILM-QGZVFWFLSA-N
MW516.69 g/mol
LogP3.13
Rot. Bonds6

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

5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one (PubChem CID 136508832) has the molecular formula C24H32N6O3S2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one
PubChem CID136508832
Molecular FormulaC24H32N6O3S2
Molecular Weight516.69 g/mol
Exact Mass516.20
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one
SMILESCC(C)S(=O)(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
InChIInChI=1S/C24H32N6O3S2/c1-15(2)35(32,33)30-12-9-16(10-13-30)21-28-22(26-17-6-5-11-25-14-17)20(23(31)29-21)24-27-18-7-3-4-8-19(18)34-24/h3-4,7-8,15-17,25H,5-6,9-14H2,1-2H3,(H2,26,28,29,31)/t17-/m1/s1
InChIKeyBIPPDPZDHDDILM-QGZVFWFLSA-N
XLogP3.13
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one (CID 136508832) is 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one is CC(C)S(=O)(=O)N1CCC(c2nc(N[C@@H]3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one?
The InChIKey is BIPPDPZDHDDILM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H32N6O3S2/c1-15(2)35(32,33)30-12-9-16(10-13-30)21-28-22(26-17-6-5-11-25-14-17)20(23(31)29-21)24-27-18-7-3-4-8-19(18)34-24/h3-4,7-8,15-17,25H,5-6,9-14H2,1-2H3,(H2,26,28,29,31)/t17-/m1/s1.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one?
5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one has a molecular weight of 516.69 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-[[(3R)-piperidin-3-yl]amino]-2-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136508832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).