N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride

C102H141Cl5N26O22S4 — CID 158332935

About N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride

N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride (PubChem CID 158332935) has the molecular formula C102H141Cl5N26O22S4 and a molecular weight of 2388.94 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride
• PubChem CID: 158332935
• Molecular Formula: C102H141Cl5N26O22S4
• Molecular Weight: 2388.94 g/mol
• Exact Mass: 2384.80
• IUPAC Name: N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride
• SMILES: C.C.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](N)C1.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.CN1CCc2nc(C(=O)O)sc2C1.Cc1ccc(S(=O)(=O)O)cc1.Cl.O
• InChI: InChI=1S/2C24H30ClN7O4S.C21H30ClN5O5.C16H22ClN5O3.C8H10N2O2S.C7H8O3S.2CH4.ClH.H2O/c2*1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-21(2,3)32-20(31)25-15-10-12(19(30)27(4)5)6-8-14(15)24-17(28)18(29)26-16-9-7-13(22)11-23-16;1-22(2)16(25)9-3-5-12(11(18)7-9)20-14(23)15(24)21-13-6-4-10(17)8-19-13;1-10-3-2-5-6(4-10)13-7(9-5)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10;;;;/h2*5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);7,9,11-12,14-15H,6,8,10H2,1-5H3,(H,24,28)(H,25,31)(H,23,26,29);4,6,8-9,11-12H,3,5,7,18H2,1-2H3,(H,20,23)(H,19,21,24);2-4H2,1H3,(H,11,12);2-5H,1H3,(H,8,9,10);2*1H4;1H;1H2/t2*13-,15-,17+;12-,14-,15+;9-,11+,12-;;;;;;/m0000....../s1
• InChIKey: YKLAWMJEVKYIEC-AKGVEFRUSA-N
• XLogP: 7.83
• TPSA: 659.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2388.94
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride?

The IUPAC name of N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride (CID 158332935) is N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride.

What is the SMILES notation for N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride?

The canonical SMILES for N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride is C.C.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](N)C1.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.CN1CCc2nc(C(=O)O)sc2C1.Cc1ccc(S(=O)(=O)O)cc1.Cl.O.

What is the InChIKey of N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride?

The InChIKey is YKLAWMJEVKYIEC-AKGVEFRUSA-N. The full InChI is InChI=1S/2C24H30ClN7O4S.C21H30ClN5O5.C16H22ClN5O3.C8H10N2O2S.C7H8O3S.2CH4.ClH.H2O/c2*1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-21(2,3)32-20(31)25-15-10-12(19(30)27(4)5)6-8-14(15)24-17(28)18(29)26-16-9-7-13(22)11-23-16;1-22(2)16(25)9-3-5-12(11(18)7-9)20-14(23)15(24)21-13-6-4-10(17)8-19-13;1-10-3-2-5-6(4-10)13-7(9-5)8(11)12;1-6-2-4-7(5-3-6)11(8,9)10;;;;/h2*5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);7,9,11-12,14-15H,6,8,10H2,1-5H3,(H,24,28)(H,25,31)(H,23,26,29);4,6,8-9,11-12H,3,5,7,18H2,1-2H3,(H,20,23)(H,19,21,24);2-4H2,1H3,(H,11,12);2-5H,1H3,(H,8,9,10);2*1H4;1H;1H2/t2*13-,15-,17+;12-,14-,15+;9-,11+,12-;;;;;;/m0000....../s1.

What are the key properties of N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride?

N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride has a molecular weight of 2388.94 g/mol, XLogP of 7.83, 19 rotatable bonds, 14 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride is sourced from PubChem (CID 158332935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).