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

C76H101ClN18O13S6 — CID 159480487

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

5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride (PubChem CID 159480487) has the molecular formula C76H101ClN18O13S6 and a molecular weight of 1702.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride
• PubChem CID: 159480487
• Molecular Formula: C76H101ClN18O13S6
• Molecular Weight: 1702.61 g/mol
• Exact Mass: 1700.58
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride
• SMILES: CC(C)(C)OC(=O)N1CCCC(Nc2nc(C3CCN(S(C)(=O)=O)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.CC(C)(C)OC(=O)N1CCCC(Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.CS(=O)(=O)Cl.CS(=O)(=O)N1CCC(c2nc(NC3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1
• InChI: InChI=1S/C27H36N6O5S2.C26H34N6O3S.C22H28N6O3S2.CH3ClO2S/c1-27(2,3)38-26(35)32-13-7-8-18(16-32)28-23-21(25-29-19-9-5-6-10-20(19)39-25)24(34)31-22(30-23)17-11-14-33(15-12-17)40(4,36)37;1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16;1-33(30,31)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)32-22;1-5(2,3)4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H2,28,30,31,34);4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33);2-3,6-7,14-15,23H,4-5,8-13H2,1H3,(H2,24,26,27,29);1H3
• InChIKey: LWYBQRFIVJDLBK-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 404.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1702.61
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride (CID 159480487) is 5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride.

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

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CCCC(Nc2nc(C3CCN(S(C)(=O)=O)CC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.CC(C)(C)OC(=O)N1CCCC(Nc2nc(C3CCNCC3)[nH]c(=O)c2-c2nc3ccccc3s2)C1.CS(=O)(=O)Cl.CS(=O)(=O)N1CCC(c2nc(NC3CCCNC3)c(-c3nc4ccccc4s3)c(=O)[nH]2)CC1.

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

The InChIKey is LWYBQRFIVJDLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S2.C26H34N6O3S.C22H28N6O3S2.CH3ClO2S/c1-27(2,3)38-26(35)32-13-7-8-18(16-32)28-23-21(25-29-19-9-5-6-10-20(19)39-25)24(34)31-22(30-23)17-11-14-33(15-12-17)40(4,36)37;1-26(2,3)35-25(34)32-14-6-7-17(15-32)28-22-20(24-29-18-8-4-5-9-19(18)36-24)23(33)31-21(30-22)16-10-12-27-13-11-16;1-33(30,31)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)32-22;1-5(2,3)4/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3,(H2,28,30,31,34);4-5,8-9,16-17,27H,6-7,10-15H2,1-3H3,(H2,28,30,31,33);2-3,6-7,14-15,23H,4-5,8-13H2,1H3,(H2,24,26,27,29);1H3.

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

5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride has a molecular weight of 1702.61 g/mol, XLogP of 10.86, 14 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-2-(1-methylsulfonylpiperidin-4-yl)-6-oxo-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-piperidin-4-yl-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 159480487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).