(2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H41ClF2N6O5S — CID 155196735

IUPAC(2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC(=O)N1CC(N2CCC(c3c(/N=C(\C)c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cnn3C(F)F)CC2)C1
InChIInChI=1S/C36H41ClF2N6O5S/c1-19-15-25-31(28(21-7-9-23(37)10-8-21)27(19)30(33(46)47)50-36(3,4)5)51-32(42-25)20(2)41-26-16-40-45(34(38)39)29(26)22-11-13-43(14-12-22)24-17-44(18-24)35(48)49-6/h7-10,15-16,22,24,30,34H,11-14,17-18H2,1-6H3,(H,46,47)/b41-20+/t30-/m0/s1
InChIKeyRCBDPAOUUXOKKL-DWYLBERKSA-N
MW743.28 g/mol
LogP8.23
Rot. Bonds9

About (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155196735) has the molecular formula C36H41ClF2N6O5S and a molecular weight of 743.28 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155196735
Molecular FormulaC36H41ClF2N6O5S
Molecular Weight743.28 g/mol
Exact Mass742.25
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC(=O)N1CC(N2CCC(c3c(/N=C(\C)c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cnn3C(F)F)CC2)C1
InChIInChI=1S/C36H41ClF2N6O5S/c1-19-15-25-31(28(21-7-9-23(37)10-8-21)27(19)30(33(46)47)50-36(3,4)5)51-32(42-25)20(2)41-26-16-40-45(34(38)39)29(26)22-11-13-43(14-12-22)24-17-44(18-24)35(48)49-6/h7-10,15-16,22,24,30,34H,11-14,17-18H2,1-6H3,(H,46,47)/b41-20+/t30-/m0/s1
InChIKeyRCBDPAOUUXOKKL-DWYLBERKSA-N
XLogP8.23
TPSA122.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.28
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155196735) is (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COC(=O)N1CC(N2CCC(c3c(/N=C(\C)c4nc5cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c6ccc(Cl)cc6)c5s4)cnn3C(F)F)CC2)C1.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RCBDPAOUUXOKKL-DWYLBERKSA-N. The full InChI is InChI=1S/C36H41ClF2N6O5S/c1-19-15-25-31(28(21-7-9-23(37)10-8-21)27(19)30(33(46)47)50-36(3,4)5)51-32(42-25)20(2)41-26-16-40-45(34(38)39)29(26)22-11-13-43(14-12-22)24-17-44(18-24)35(48)49-6/h7-10,15-16,22,24,30,34H,11-14,17-18H2,1-6H3,(H,46,47)/b41-20+/t30-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 743.28 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-2-[N-[1-(difluoromethyl)-5-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazol-4-yl]-C-methylcarbonimidoyl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155196735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).