N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide

C27H31F3N4O4S — CID 135303706

IUPACN-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NCC1COCCN1C(=O)CCCCCCCc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C27H31F3N4O4S/c28-27(29,30)26-32-24(33-38-26)21-13-14-22(39-21)25(36)31-17-20-18-37-16-15-34(20)23(35)12-8-3-1-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,20H,1-3,5,8-9,12,15-18H2,(H,31,36)
InChIKeyVQDSLZFDHGRMGT-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.36
Rot. Bonds12

About N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide

N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide (PubChem CID 135303706) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide
PubChem CID135303706
Molecular FormulaC27H31F3N4O4S
Molecular Weight564.63 g/mol
Exact Mass564.20
IUPAC NameN-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NCC1COCCN1C(=O)CCCCCCCc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C27H31F3N4O4S/c28-27(29,30)26-32-24(33-38-26)21-13-14-22(39-21)25(36)31-17-20-18-37-16-15-34(20)23(35)12-8-3-1-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,20H,1-3,5,8-9,12,15-18H2,(H,31,36)
InChIKeyVQDSLZFDHGRMGT-UHFFFAOYSA-N
XLogP5.36
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide (CID 135303706) is N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide is O=C(NCC1COCCN1C(=O)CCCCCCCc1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)s1.
What is the InChIKey of N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide?
The InChIKey is VQDSLZFDHGRMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/c28-27(29,30)26-32-24(33-38-26)21-13-14-22(39-21)25(36)31-17-20-18-37-16-15-34(20)23(35)12-8-3-1-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,20H,1-3,5,8-9,12,15-18H2,(H,31,36).
What are the key properties of N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide?
N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(8-phenyloctanoyl)morpholin-3-yl]methyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135303706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).