N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide

C34H36F3N5O5S2 — CID 135379106

IUPACN-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccccc2C(F)(F)F)C(=O)c2nc3ccccc3s2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C34H36F3N5O5S2/c1-18-19(2)29(20(3)22-17-33(4,5)47-28(18)22)49(45,46)42-32(38)39-16-10-14-25(27(43)31-41-24-13-8-9-15-26(24)48-31)40-30(44)21-11-6-7-12-23(21)34(35,36)37/h6-9,11-13,15,25H,10,14,16-17H2,1-5H3,(H,40,44)(H3,38,39,42)/t25-/m0/s1
InChIKeyBIIJZOSOPVBIBY-VWLOTQADSA-N
MW715.82 g/mol
LogP6.01
Rot. Bonds10

About N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide

N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 135379106) has the molecular formula C34H36F3N5O5S2 and a molecular weight of 715.82 g/mol. Its IUPAC name is N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID135379106
Molecular FormulaC34H36F3N5O5S2
Molecular Weight715.82 g/mol
Exact Mass715.21
IUPAC NameN-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccccc2C(F)(F)F)C(=O)c2nc3ccccc3s2)c(C)c2c1OC(C)(C)C2
InChIInChI=1S/C34H36F3N5O5S2/c1-18-19(2)29(20(3)22-17-33(4,5)47-28(18)22)49(45,46)42-32(38)39-16-10-14-25(27(43)31-41-24-13-8-9-15-26(24)48-31)40-30(44)21-11-6-7-12-23(21)34(35,36)37/h6-9,11-13,15,25H,10,14,16-17H2,1-5H3,(H,40,44)(H3,38,39,42)/t25-/m0/s1
InChIKeyBIIJZOSOPVBIBY-VWLOTQADSA-N
XLogP6.01
TPSA152.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.82
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide (CID 135379106) is N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)c2ccccc2C(F)(F)F)C(=O)c2nc3ccccc3s2)c(C)c2c1OC(C)(C)C2.
What is the InChIKey of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is BIIJZOSOPVBIBY-VWLOTQADSA-N. The full InChI is InChI=1S/C34H36F3N5O5S2/c1-18-19(2)29(20(3)22-17-33(4,5)47-28(18)22)49(45,46)42-32(38)39-16-10-14-25(27(43)31-41-24-13-8-9-15-26(24)48-31)40-30(44)21-11-6-7-12-23(21)34(35,36)37/h6-9,11-13,15,25H,10,14,16-17H2,1-5H3,(H,40,44)(H3,38,39,42)/t25-/m0/s1.
What are the key properties of N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide?
N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 715.82 g/mol, XLogP of 6.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 135379106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).