N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

C114H149Cl2N21O8S5 — CID 160704842

About N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (PubChem CID 160704842) has the molecular formula C114H149Cl2N21O8S5 and a molecular weight of 2172.83 g/mol. Its IUPAC name is N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
• PubChem CID: 160704842
• Molecular Formula: C114H149Cl2N21O8S5
• Molecular Weight: 2172.83 g/mol
• Exact Mass: 2169.99
• IUPAC Name: N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
• SMILES: Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NC(C)(C)C)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccccc2)CC1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)C2Cc3ccccc32)CC1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2ccncc2)CC1
• InChI: InChI=1S/C30H37N5O2S.C29H36ClN5O2S.C28H36N6O2S2.C27H40ClN5O2S/c1-20(8-12-31-29(36)28-21(2)32-19-33-22(28)3)34-13-9-25(10-14-34)35(17-23-11-15-38-18-23)30(37)27-16-24-6-4-5-7-26(24)27;1-20-17-26(30)32-22(3)27(20)28(36)31-13-9-21(2)34-14-10-25(11-15-34)35(18-23-12-16-38-19-23)29(37)33-24-7-5-4-6-8-24;1-20(4-12-30-28(36)27-21(2)31-19-32-22(27)3)33-13-7-24(8-14-33)34(16-23-9-15-37-17-23)26(35)18-38-25-5-10-29-11-6-25;1-18-15-23(28)30-20(3)24(18)25(34)29-11-7-19(2)32-12-8-22(9-13-32)33(16-21-10-14-36-17-21)26(35)31-27(4,5)6/h4-7,11,15,18-20,25,27H,8-10,12-14,16-17H2,1-3H3,(H,31,36);4-8,12,16-17,19,21,25H,9-11,13-15,18H2,1-3H3,(H,31,36)(H,33,37);5-6,9-11,15,17,19-20,24H,4,7-8,12-14,16,18H2,1-3H3,(H,30,36);10,14-15,17,19,22H,7-9,11-13,16H2,1-6H3,(H,29,34)(H,31,35)
• InChIKey: RRBYINISTLMGBH-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 324.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2172.83
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (CID 160704842) is N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NC(C)(C)C)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2ccccc2)CC1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)C2Cc3ccccc32)CC1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2ccncc2)CC1.

What is the InChIKey of N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?

The InChIKey is RRBYINISTLMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S.C29H36ClN5O2S.C28H36N6O2S2.C27H40ClN5O2S/c1-20(8-12-31-29(36)28-21(2)32-19-33-22(28)3)34-13-9-25(10-14-34)35(17-23-11-15-38-18-23)30(37)27-16-24-6-4-5-7-26(24)27;1-20-17-26(30)32-22(3)27(20)28(36)31-13-9-21(2)34-14-10-25(11-15-34)35(18-23-12-16-38-19-23)29(37)33-24-7-5-4-6-8-24;1-20(4-12-30-28(36)27-21(2)31-19-32-22(27)3)33-13-7-24(8-14-33)34(16-23-9-15-37-17-23)26(35)18-38-25-5-10-29-11-6-25;1-18-15-23(28)30-20(3)24(18)25(34)29-11-7-19(2)32-12-8-22(9-13-32)33(16-21-10-14-36-17-21)26(35)31-27(4,5)6/h4-7,11,15,18-20,25,27H,8-10,12-14,16-17H2,1-3H3,(H,31,36);4-8,12,16-17,19,21,25H,9-11,13-15,18H2,1-3H3,(H,31,36)(H,33,37);5-6,9-11,15,17,19-20,24H,4,7-8,12-14,16,18H2,1-3H3,(H,30,36);10,14-15,17,19,22H,7-9,11-13,16H2,1-6H3,(H,29,34)(H,31,35).

What are the key properties of N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?

N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide has a molecular weight of 2172.83 g/mol, XLogP of 20.36, 37 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[tert-butylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[phenylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-4-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 160704842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).