[1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate

C37H49N7O2S — CID 166724058

About [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate

[1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate (PubChem CID 166724058) has the molecular formula C37H49N7O2S and a molecular weight of 655.91 g/mol. Its IUPAC name is [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate
• PubChem CID: 166724058
• Molecular Formula: C37H49N7O2S
• Molecular Weight: 655.91 g/mol
• Exact Mass: 655.37
• IUPAC Name: [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate
• SMILES: CCCC(CC(Cn1ccnc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4cnn(C)c4)cc3)C2)CC1)OC(=O)NC
• InChI: InChI=1S/C37H49N7O2S/c1-4-8-33(46-36(45)38-2)21-37(27-43-20-17-39-28-43,30-9-6-5-7-10-30)31-15-18-42(19-16-31)23-29-24-44(25-29)32-11-13-34(14-12-32)47-35-22-40-41(3)26-35/h5-7,9-14,17,20,22,26,28-29,31,33H,4,8,15-16,18-19,21,23-25,27H2,1-3H3,(H,38,45)
• InChIKey: ZDQASBCIQVNHFG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 80.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.91
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate?

The IUPAC name of [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate (CID 166724058) is [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate.

What is the SMILES notation for [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate?

The canonical SMILES for [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate is CCCC(CC(Cn1ccnc1)(c1ccccc1)C1CCN(CC2CN(c3ccc(Sc4cnn(C)c4)cc3)C2)CC1)OC(=O)NC.

What is the InChIKey of [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate?

The InChIKey is ZDQASBCIQVNHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O2S/c1-4-8-33(46-36(45)38-2)21-37(27-43-20-17-39-28-43,30-9-6-5-7-10-30)31-15-18-42(19-16-31)23-29-24-44(25-29)32-11-13-34(14-12-32)47-35-22-40-41(3)26-35/h5-7,9-14,17,20,22,26,28-29,31,33H,4,8,15-16,18-19,21,23-25,27H2,1-3H3,(H,38,45).

What are the key properties of [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate?

[1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate has a molecular weight of 655.91 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-imidazol-1-yl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfanylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylheptan-4-yl] N-methylcarbamate is sourced from PubChem (CID 166724058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).