2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide

C17H16N6OS — CID 155501287

IUPAC2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide
SMILESNc1nc2cc(C(=O)NCCCc3nnc4ccccn34)ccc2s1
InChIInChI=1S/C17H16N6OS/c18-17-20-12-10-11(6-7-13(12)25-17)16(24)19-8-3-5-15-22-21-14-4-1-2-9-23(14)15/h1-2,4,6-7,9-10H,3,5,8H2,(H2,18,20)(H,19,24)
InChIKeyIUXJBYRRUPRCJR-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.28
Rot. Bonds5

About 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide

2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 155501287) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide
PubChem CID155501287
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide
SMILESNc1nc2cc(C(=O)NCCCc3nnc4ccccn34)ccc2s1
InChIInChI=1S/C17H16N6OS/c18-17-20-12-10-11(6-7-13(12)25-17)16(24)19-8-3-5-15-22-21-14-4-1-2-9-23(14)15/h1-2,4,6-7,9-10H,3,5,8H2,(H2,18,20)(H,19,24)
InChIKeyIUXJBYRRUPRCJR-UHFFFAOYSA-N
XLogP2.28
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]indole-6-carboxamide
CID 71702523
3-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 91947850
5-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]thiophene-2-carboxamide
CID 91947820
3,4,5-trimethoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 45496104
3-(tetrazol-1-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 91822812
2,6-dichloro-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 91947806
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 17449846
4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17480770
2-amino-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 61249409
2-propyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-thiazole-4-carboxamide
CID 118782263
2-thiophen-3-yl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 131933799
5-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-2,5-dicarboxamide
CID 86858578

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide (CID 155501287) is 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide is Nc1nc2cc(C(=O)NCCCc3nnc4ccccn34)ccc2s1.
What is the InChIKey of 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is IUXJBYRRUPRCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c18-17-20-12-10-11(6-7-13(12)25-17)16(24)19-8-3-5-15-22-21-14-4-1-2-9-23(14)15/h1-2,4,6-7,9-10H,3,5,8H2,(H2,18,20)(H,19,24).
What are the key properties of 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide?
2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 155501287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).