[(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate

C27H30ClN5O6S — CID 70376079

About [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate

[(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate (PubChem CID 70376079) has the molecular formula C27H30ClN5O6S and a molecular weight of 588.09 g/mol. Its IUPAC name is [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate
• PubChem CID: 70376079
• Molecular Formula: C27H30ClN5O6S
• Molecular Weight: 588.09 g/mol
• Exact Mass: 587.16
• IUPAC Name: [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate
• SMILES: CC(=O)OC1CC(NC(=O)c2nc3c(s2)CN(C)CC3)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H30ClN5O6S/c1-13(34)38-22-10-19(30-25(36)21-9-15-8-16(28)4-5-17(15)29-21)20(11-23(22)39-14(2)35)31-26(37)27-32-18-6-7-33(3)12-24(18)40-27/h4-5,8-9,19-20,22-23,29H,6-7,10-12H2,1-3H3,(H,30,36)(H,31,37)/t19?,20?,22-,23?/m0/s1
• InChIKey: BYFZOURYNMZEDA-HQQWZMMQSA-N
• XLogP: 2.82
• TPSA: 142.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.09
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate?

The IUPAC name of [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate (CID 70376079) is [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate.

What is the SMILES notation for [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate?

The canonical SMILES for [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate is CC(=O)OC1CC(NC(=O)c2nc3c(s2)CN(C)CC3)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)C[C@@H]1OC(C)=O.

What is the InChIKey of [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate?

The InChIKey is BYFZOURYNMZEDA-HQQWZMMQSA-N. The full InChI is InChI=1S/C27H30ClN5O6S/c1-13(34)38-22-10-19(30-25(36)21-9-15-8-16(28)4-5-17(15)29-21)20(11-23(22)39-14(2)35)31-26(37)27-32-18-6-7-33(3)12-24(18)40-27/h4-5,8-9,19-20,22-23,29H,6-7,10-12H2,1-3H3,(H,30,36)(H,31,37)/t19?,20?,22-,23?/m0/s1.

What are the key properties of [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate?

[(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate has a molecular weight of 588.09 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-acetyloxy-5-[(5-chloro-1H-indole-2-carbonyl)amino]-4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl] acetate is sourced from PubChem (CID 70376079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).