benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate

C33H31F2N5O5S — CID 126737373

IUPACbenzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H31F2N5O5S/c1-33(2,3)45-31(42)36-21-11-8-12-23(17-21)40-25-14-13-22(39(4)32(43)44-19-20-9-6-5-7-10-20)18-24(25)37-30(40)38-29(41)27-16-15-26(46-27)28(34)35/h5-18,28H,19H2,1-4H3,(H,36,42)(H,37,38,41)
InChIKeyICHQYEADYOXRQJ-UHFFFAOYSA-N
MW647.70 g/mol
LogP8.40
Rot. Bonds8

About benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate

benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate (PubChem CID 126737373) has the molecular formula C33H31F2N5O5S and a molecular weight of 647.70 g/mol. Its IUPAC name is benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate
PubChem CID126737373
Molecular FormulaC33H31F2N5O5S
Molecular Weight647.70 g/mol
Exact Mass647.20
IUPAC Namebenzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H31F2N5O5S/c1-33(2,3)45-31(42)36-21-11-8-12-23(17-21)40-25-14-13-22(39(4)32(43)44-19-20-9-6-5-7-10-20)18-24(25)37-30(40)38-29(41)27-16-15-26(46-27)28(34)35/h5-18,28H,19H2,1-4H3,(H,36,42)(H,37,38,41)
InChIKeyICHQYEADYOXRQJ-UHFFFAOYSA-N
XLogP8.40
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate (CID 126737373) is benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2-c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate?
The InChIKey is ICHQYEADYOXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O5S/c1-33(2,3)45-31(42)36-21-11-8-12-23(17-21)40-25-14-13-22(39(4)32(43)44-19-20-9-6-5-7-10-20)18-24(25)37-30(40)38-29(41)27-16-15-26(46-27)28(34)35/h5-18,28H,19H2,1-4H3,(H,36,42)(H,37,38,41).
What are the key properties of benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate?
benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate has a molecular weight of 647.70 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]-N-methylcarbamate is sourced from PubChem (CID 126737373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).