N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

C18H26N6O3S2 — CID 150823831

About N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (PubChem CID 150823831) has the molecular formula C18H26N6O3S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.

Molecular Properties

• Compound Name: N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
• PubChem CID: 150823831
• Molecular Formula: C18H26N6O3S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.15
• IUPAC Name: N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
• SMILES: CNC(=S)[C@H]1CC[C@H](NC(=O)C(N)=O)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
• InChI: InChI=1S/C18H26N6O3S2/c1-20-17(28)9-3-4-10(21-15(26)14(19)25)12(7-9)22-16(27)18-23-11-5-6-24(2)8-13(11)29-18/h9-10,12H,3-8H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)/t9-,10-,12+/m0/s1
• InChIKey: KKMLKTRVCCVOEN-JBLDHEPKSA-N
• XLogP: -0.45
• TPSA: 129.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?

The IUPAC name of N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide (CID 150823831) is N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide.

What is the SMILES notation for N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?

The canonical SMILES for N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is CNC(=S)[C@H]1CC[C@H](NC(=O)C(N)=O)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.

What is the InChIKey of N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?

The InChIKey is KKMLKTRVCCVOEN-JBLDHEPKSA-N. The full InChI is InChI=1S/C18H26N6O3S2/c1-20-17(28)9-3-4-10(21-15(26)14(19)25)12(7-9)22-16(27)18-23-11-5-6-24(2)8-13(11)29-18/h9-10,12H,3-8H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)/t9-,10-,12+/m0/s1.

What are the key properties of N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide?

N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide has a molecular weight of 438.58 g/mol, XLogP of -0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S,2R,4S)-4-(methylcarbamothioyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide is sourced from PubChem (CID 150823831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).