N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

C31H31F3N4O5S — CID 118010497

IUPACN-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2c2oc(-c3cccc(OC(F)(F)F)c3)nc2-c2ccc(N3CCSC(O)(O)C3)cc2)CC1
InChIInChI=1S/C31H31F3N4O5S/c32-31(33,34)43-22-5-3-4-20(16-22)28-36-25(19-8-10-21(11-9-19)38-14-15-44-30(40,41)18-38)26(42-28)23-6-1-2-7-24(23)27(39)37-29(17-35)12-13-29/h3-5,8-11,16,23-24,40-41H,1-2,6-7,12-15,18H2,(H,37,39)
InChIKeyAMLLRVNNMRMFTM-UHFFFAOYSA-N
MW628.67 g/mol
LogP5.54
Rot. Bonds7

About N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 118010497) has the molecular formula C31H31F3N4O5S and a molecular weight of 628.67 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
PubChem CID118010497
Molecular FormulaC31H31F3N4O5S
Molecular Weight628.67 g/mol
Exact Mass628.20
IUPAC NameN-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
SMILESN#CC1(NC(=O)C2CCCCC2c2oc(-c3cccc(OC(F)(F)F)c3)nc2-c2ccc(N3CCSC(O)(O)C3)cc2)CC1
InChIInChI=1S/C31H31F3N4O5S/c32-31(33,34)43-22-5-3-4-20(16-22)28-36-25(19-8-10-21(11-9-19)38-14-15-44-30(40,41)18-38)26(42-28)23-6-1-2-7-24(23)27(39)37-29(17-35)12-13-29/h3-5,8-11,16,23-24,40-41H,1-2,6-7,12-15,18H2,(H,37,39)
InChIKeyAMLLRVNNMRMFTM-UHFFFAOYSA-N
XLogP5.54
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (CID 118010497) is N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is N#CC1(NC(=O)C2CCCCC2c2oc(-c3cccc(OC(F)(F)F)c3)nc2-c2ccc(N3CCSC(O)(O)C3)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is AMLLRVNNMRMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O5S/c32-31(33,34)43-22-5-3-4-20(16-22)28-36-25(19-8-10-21(11-9-19)38-14-15-44-30(40,41)18-38)26(42-28)23-6-1-2-7-24(23)27(39)37-29(17-35)12-13-29/h3-5,8-11,16,23-24,40-41H,1-2,6-7,12-15,18H2,(H,37,39).
What are the key properties of N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-2-[4-[4-(2,2-dihydroxythiomorpholin-4-yl)phenyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118010497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).