methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate

C26H29N3O4S2 — CID 143493101

About methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate

methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate (PubChem CID 143493101) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate
• PubChem CID: 143493101
• Molecular Formula: C26H29N3O4S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.16
• IUPAC Name: methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(COc2cc3c(cc2N(CC2(C)COC2)Sc2nc(C)cs2)CCC3)nc1
• InChI: InChI=1S/C26H29N3O4S2/c1-17-13-34-25(28-17)35-29(14-26(2)15-32-16-26)22-9-18-5-4-6-19(18)10-23(22)33-12-21-8-7-20(11-27-21)24(30)31-3/h7-11,13H,4-6,12,14-16H2,1-3H3
• InChIKey: AGGIJQPDXPVCSN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 73.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate (CID 143493101) is methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate is COC(=O)c1ccc(COc2cc3c(cc2N(CC2(C)COC2)Sc2nc(C)cs2)CCC3)nc1.

What is the InChIKey of methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate?

The InChIKey is AGGIJQPDXPVCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-17-13-34-25(28-17)35-29(14-26(2)15-32-16-26)22-9-18-5-4-6-19(18)10-23(22)33-12-21-8-7-20(11-27-21)24(30)31-3/h7-11,13H,4-6,12,14-16H2,1-3H3.

What are the key properties of methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate?

methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 143493101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).