4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol

C22H27N7O4S — CID 58976853

IUPAC4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccc(NCCCCO)cc4s3)n2)cc(OC)c1OC
InChIInChI=1S/C22H27N7O4S/c1-31-16-10-14(11-17(32-2)19(16)33-3)25-21-27-20(23)29(28-21)22-26-15-7-6-13(12-18(15)34-22)24-8-4-5-9-30/h6-7,10-12,24,30H,4-5,8-9H2,1-3H3,(H3,23,25,27,28)
InChIKeyUNPIGIIYTRAADT-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.41
Rot. Bonds11

About 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol

4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol (PubChem CID 58976853) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol
PubChem CID58976853
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccc(NCCCCO)cc4s3)n2)cc(OC)c1OC
InChIInChI=1S/C22H27N7O4S/c1-31-16-10-14(11-17(32-2)19(16)33-3)25-21-27-20(23)29(28-21)22-26-15-7-6-13(12-18(15)34-22)24-8-4-5-9-30/h6-7,10-12,24,30H,4-5,8-9H2,1-3H3,(H3,23,25,27,28)
InChIKeyUNPIGIIYTRAADT-UHFFFAOYSA-N
XLogP3.41
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol?
The IUPAC name of 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol (CID 58976853) is 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol is COc1cc(Nc2nc(N)n(-c3nc4ccc(NCCCCO)cc4s3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol?
The InChIKey is UNPIGIIYTRAADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-31-16-10-14(11-17(32-2)19(16)33-3)25-21-27-20(23)29(28-21)22-26-15-7-6-13(12-18(15)34-22)24-8-4-5-9-30/h6-7,10-12,24,30H,4-5,8-9H2,1-3H3,(H3,23,25,27,28).
What are the key properties of 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol?
4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol has a molecular weight of 485.57 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol is sourced from PubChem (CID 58976853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).