2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone

C26H23N5OS — CID 158781929

IUPAC2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone
SMILESCNCc1ccc(C(=O)Cc2cccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)c2)cc1
InChIInChI=1S/C26H23N5OS/c1-27-14-17-5-7-19(8-6-17)24(32)12-18-3-2-4-20(11-18)25-30-31-26(33-25)29-23-10-9-21-15-28-16-22(21)13-23/h2-11,13,16,27H,12,14-15H2,1H3,(H,29,31)
InChIKeyIREOFHUBEBBPGV-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.03
Rot. Bonds8

About 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone

2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone (PubChem CID 158781929) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone
PubChem CID158781929
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone
SMILESCNCc1ccc(C(=O)Cc2cccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)c2)cc1
InChIInChI=1S/C26H23N5OS/c1-27-14-17-5-7-19(8-6-17)24(32)12-18-3-2-4-20(11-18)25-30-31-26(33-25)29-23-10-9-21-15-28-16-22(21)13-23/h2-11,13,16,27H,12,14-15H2,1H3,(H,29,31)
InChIKeyIREOFHUBEBBPGV-UHFFFAOYSA-N
XLogP5.03
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone (CID 158781929) is 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone is CNCc1ccc(C(=O)Cc2cccc(-c3nnc(Nc4ccc5c(c4)C=NC5)s3)c2)cc1.
What is the InChIKey of 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone?
The InChIKey is IREOFHUBEBBPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-27-14-17-5-7-19(8-6-17)24(32)12-18-3-2-4-20(11-18)25-30-31-26(33-25)29-23-10-9-21-15-28-16-22(21)13-23/h2-11,13,16,27H,12,14-15H2,1H3,(H,29,31).
What are the key properties of 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone?
2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone has a molecular weight of 453.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]-1-[4-(methylaminomethyl)phenyl]ethanone is sourced from PubChem (CID 158781929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).