N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide

C19H14F3N5OS — CID 148605297

IUPACN-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3C(F)(F)F)C=NC4)s2)c1
InChIInChI=1S/C19H14F3N5OS/c1-10(28)24-13-4-2-3-11(7-13)17-26-27-18(29-17)25-15-6-5-12-8-23-9-14(12)16(15)19(20,21)22/h2-7,9H,8H2,1H3,(H,24,28)(H,25,27)
InChIKeyNDHCKEXZTHNQJS-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.86
Rot. Bonds4

About N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide

N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (PubChem CID 148605297) has the molecular formula C19H14F3N5OS and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
PubChem CID148605297
Molecular FormulaC19H14F3N5OS
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC NameN-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3C(F)(F)F)C=NC4)s2)c1
InChIInChI=1S/C19H14F3N5OS/c1-10(28)24-13-4-2-3-11(7-13)17-26-27-18(29-17)25-15-6-5-12-8-23-9-14(12)16(15)19(20,21)22/h2-7,9H,8H2,1H3,(H,24,28)(H,25,27)
InChIKeyNDHCKEXZTHNQJS-UHFFFAOYSA-N
XLogP4.86
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide (CID 148605297) is N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3C(F)(F)F)C=NC4)s2)c1.
What is the InChIKey of N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
The InChIKey is NDHCKEXZTHNQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5OS/c1-10(28)24-13-4-2-3-11(7-13)17-26-27-18(29-17)25-15-6-5-12-8-23-9-14(12)16(15)19(20,21)22/h2-7,9H,8H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide?
N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide has a molecular weight of 417.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[4-(trifluoromethyl)-1H-isoindol-5-yl]amino]-1,3,4-thiadiazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 148605297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).