5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride

C47H59Cl3N10O5S2 — CID 161185303

About 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride

5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride (PubChem CID 161185303) has the molecular formula C47H59Cl3N10O5S2 and a molecular weight of 1014.55 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride
• PubChem CID: 161185303
• Molecular Formula: C47H59Cl3N10O5S2
• Molecular Weight: 1014.55 g/mol
• Exact Mass: 1012.32
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCOCC3)nc(Cl)c2-c2nc3ccccc3s2)C1.Cl.Cl.O=c1[nH]c(C2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H32ClN5O3S.C21H25N5O2S.2ClH/c1-26(2,3)35-25(33)32-12-6-7-17(15-32)28-23-20(24-29-18-8-4-5-9-19(18)36-24)21(27)30-22(31-23)16-10-13-34-14-11-16;27-20-17(21-24-15-5-1-2-6-16(15)29-21)19(23-14-4-3-9-22-12-14)25-18(26-20)13-7-10-28-11-8-13;;/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,28,30,31);1-2,5-6,13-14,22H,3-4,7-12H2,(H2,23,25,26,27);2*1H/t17-;14-;;/m11../s1
• InChIKey: OXTFKFJJBMUSKV-LHAYUPKVSA-N
• XLogP: 10.06
• TPSA: 181.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.55
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride (CID 161185303) is 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(C3CCOCC3)nc(Cl)c2-c2nc3ccccc3s2)C1.Cl.Cl.O=c1[nH]c(C2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride?

The InChIKey is OXTFKFJJBMUSKV-LHAYUPKVSA-N. The full InChI is InChI=1S/C26H32ClN5O3S.C21H25N5O2S.2ClH/c1-26(2,3)35-25(33)32-12-6-7-17(15-32)28-23-20(24-29-18-8-4-5-9-19(18)36-24)21(27)30-22(31-23)16-10-13-34-14-11-16;27-20-17(21-24-15-5-1-2-6-16(15)29-21)19(23-14-4-3-9-22-12-14)25-18(26-20)13-7-10-28-11-8-13;;/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3,(H,28,30,31);1-2,5-6,13-14,22H,3-4,7-12H2,(H2,23,25,26,27);2*1H/t17-;14-;;/m11../s1.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride?

5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride has a molecular weight of 1014.55 g/mol, XLogP of 10.06, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-2-(oxan-4-yl)-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one;tert-butyl (3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 161185303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).