N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C27H25F3N6O3S — CID 118211419

IUPACN-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cn1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-9-5-7-19(14-21)15-23(37)33-22-12-11-18(17-32-22)6-1-2-10-25-35-36-26(40-25)34-24(38)16-20-8-3-4-13-31-20/h3-5,7-9,11-14,17H,1-2,6,10,15-16H2,(H,32,33,37)(H,34,36,38)
InChIKeyMWQHDHACYVMQLI-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.15
Rot. Bonds12

About N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118211419) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID118211419
Molecular FormulaC27H25F3N6O3S
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC NameN-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cn1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-9-5-7-19(14-21)15-23(37)33-22-12-11-18(17-32-22)6-1-2-10-25-35-36-26(40-25)34-24(38)16-20-8-3-4-13-31-20/h3-5,7-9,11-14,17H,1-2,6,10,15-16H2,(H,32,33,37)(H,34,36,38)
InChIKeyMWQHDHACYVMQLI-UHFFFAOYSA-N
XLogP5.15
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118211419) is N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cn1.
What is the InChIKey of N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MWQHDHACYVMQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-9-5-7-19(14-21)15-23(37)33-22-12-11-18(17-32-22)6-1-2-10-25-35-36-26(40-25)34-24(38)16-20-8-3-4-13-31-20/h3-5,7-9,11-14,17H,1-2,6,10,15-16H2,(H,32,33,37)(H,34,36,38).
What are the key properties of N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 570.60 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118211419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).