1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C22H19F5N8O3S2 — CID 118640411

IUPAC1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cncs1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1
InChIInChI=1S/C22H19F5N8O3S2/c23-13(1-4-19-32-33-21(40-19)30-18(36)6-15-8-28-11-39-15)9-35-10-17(31-34-35)20(37)29-7-12-5-14(2-3-16(12)24)38-22(25,26)27/h2-3,5,8,10-11,13H,1,4,6-7,9H2,(H,29,37)(H,30,33,36)
InChIKeyKEINHVVQRHUXHC-UHFFFAOYSA-N
MW602.57 g/mol
LogP3.71
Rot. Bonds12

About 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640411) has the molecular formula C22H19F5N8O3S2 and a molecular weight of 602.57 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640411
Molecular FormulaC22H19F5N8O3S2
Molecular Weight602.57 g/mol
Exact Mass602.09
IUPAC Name1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1cncs1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1
InChIInChI=1S/C22H19F5N8O3S2/c23-13(1-4-19-32-33-21(40-19)30-18(36)6-15-8-28-11-39-15)9-35-10-17(31-34-35)20(37)29-7-12-5-14(2-3-16(12)24)38-22(25,26)27/h2-3,5,8,10-11,13H,1,4,6-7,9H2,(H,29,37)(H,30,33,36)
InChIKeyKEINHVVQRHUXHC-UHFFFAOYSA-N
XLogP3.71
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640411) is 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1cncs1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3F)nn2)s1.
What is the InChIKey of 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is KEINHVVQRHUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N8O3S2/c23-13(1-4-19-32-33-21(40-19)30-18(36)6-15-8-28-11-39-15)9-35-10-17(31-34-35)20(37)29-7-12-5-14(2-3-16(12)24)38-22(25,26)27/h2-3,5,8,10-11,13H,1,4,6-7,9H2,(H,29,37)(H,30,33,36).
What are the key properties of 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 602.57 g/mol, XLogP of 3.71, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-[[2-(1,3-thiazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).