[3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid

C26H33N7O5S — CID 173122265

About [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid

[3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid (PubChem CID 173122265) has the molecular formula C26H33N7O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid
• PubChem CID: 173122265
• Molecular Formula: C26H33N7O5S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.23
• IUPAC Name: [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid
• SMILES: [H]/N=C(\NC(=O)O)c1cccc(C(=O)N[C@H]2CC[C@H](C(=O)N(C)C)C[C@H]2NC(=O)c2nc3c(s2)CN(C)CC3)c1
• InChI: InChI=1S/C26H33N7O5S/c1-32(2)25(36)16-7-8-17(28-22(34)15-6-4-5-14(11-15)21(27)31-26(37)38)19(12-16)29-23(35)24-30-18-9-10-33(3)13-20(18)39-24/h4-6,11,16-17,19H,7-10,12-13H2,1-3H3,(H2,27,31)(H,28,34)(H,29,35)(H,37,38)/t16-,17-,19+/m0/s1
• InChIKey: SWGYQYNLDBAEJW-JENIJYKNSA-N
• XLogP: 1.51
• TPSA: 167.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid?

The IUPAC name of [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid (CID 173122265) is [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid.

What is the SMILES notation for [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid?

The canonical SMILES for [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1cccc(C(=O)N[C@H]2CC[C@H](C(=O)N(C)C)C[C@H]2NC(=O)c2nc3c(s2)CN(C)CC3)c1.

What is the InChIKey of [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid?

The InChIKey is SWGYQYNLDBAEJW-JENIJYKNSA-N. The full InChI is InChI=1S/C26H33N7O5S/c1-32(2)25(36)16-7-8-17(28-22(34)15-6-4-5-14(11-15)21(27)31-26(37)38)19(12-16)29-23(35)24-30-18-9-10-33(3)13-20(18)39-24/h4-6,11,16-17,19H,7-10,12-13H2,1-3H3,(H2,27,31)(H,28,34)(H,29,35)(H,37,38)/t16-,17-,19+/m0/s1.

What are the key properties of [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid?

[3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid has a molecular weight of 555.66 g/mol, XLogP of 1.51, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]carbamoyl]benzenecarboximidoyl]carbamic acid is sourced from PubChem (CID 173122265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).