5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate

C57H66N14O4S2 — CID 159501930

About 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate

5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 159501930) has the molecular formula C57H66N14O4S2 and a molecular weight of 1075.38 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 159501930
• Molecular Formula: C57H66N14O4S2
• Molecular Weight: 1075.38 g/mol
• Exact Mass: 1074.48
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(Nc2nc(C3CCN(c4ccccn4)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.O=c1[nH]c(C2CCN(c3ccccn3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C31H37N7O3S.C26H29N7OS/c1-31(2,3)41-30(40)38-16-8-9-21(19-38)33-27-25(29-34-22-10-4-5-11-23(22)42-29)28(39)36-26(35-27)20-13-17-37(18-14-20)24-12-6-7-15-32-24;34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h4-7,10-12,15,20-21H,8-9,13-14,16-19H2,1-3H3,(H2,33,35,36,39);1-4,7-9,13,17-18,27H,5-6,10-12,14-16H2,(H2,29,31,32,34)
• InChIKey: LZMOPEHUNMOQMJ-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 215.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.38
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 159501930) is 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nc(C3CCN(c4ccccn4)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.O=c1[nH]c(C2CCN(c3ccccn3)CC2)nc(NC2CCCNC2)c1-c1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is LZMOPEHUNMOQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S.C26H29N7OS/c1-31(2,3)41-30(40)38-16-8-9-21(19-38)33-27-25(29-34-22-10-4-5-11-23(22)42-29)28(39)36-26(35-27)20-13-17-37(18-14-20)24-12-6-7-15-32-24;34-25-22(26-30-19-7-1-2-8-20(19)35-26)24(29-18-6-5-12-27-16-18)31-23(32-25)17-10-14-33(15-11-17)21-9-3-4-13-28-21/h4-7,10-12,15,20-21H,8-9,13-14,16-19H2,1-3H3,(H2,33,35,36,39);1-4,7-9,13,17-18,27H,5-6,10-12,14-16H2,(H2,29,31,32,34).

What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate?

5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 1075.38 g/mol, XLogP of 9.63, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159501930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).