3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

C23H24N6OS — CID 167556323

IUPAC3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESC#Cc1ccc(N2C3CCC2CN(C(=O)CCNCc2cccc4nsnc24)C3)nc1
InChIInChI=1S/C23H24N6OS/c1-2-16-6-9-21(25-12-16)29-18-7-8-19(29)15-28(14-18)22(30)10-11-24-13-17-4-3-5-20-23(17)27-31-26-20/h1,3-6,9,12,18-19,24H,7-8,10-11,13-15H2
InChIKeyYFDBEJFOLJAFGH-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.43
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one

3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (PubChem CID 167556323) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
PubChem CID167556323
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one
SMILESC#Cc1ccc(N2C3CCC2CN(C(=O)CCNCc2cccc4nsnc24)C3)nc1
InChIInChI=1S/C23H24N6OS/c1-2-16-6-9-21(25-12-16)29-18-7-8-19(29)15-28(14-18)22(30)10-11-24-13-17-4-3-5-20-23(17)27-31-26-20/h1,3-6,9,12,18-19,24H,7-8,10-11,13-15H2
InChIKeyYFDBEJFOLJAFGH-UHFFFAOYSA-N
XLogP2.43
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one with MolForge

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Related Compounds

1H-Benzimidazole-2-carboxamide, N-[3-[[6-(4,5-dihydro-1H-imidazol-2-yl)-3-pyridinyl]amino]-3-oxopropyl]-1-(phenylmethyl)-
CID 25105469
(E)-N-methyl-N-((1-methyl-1H-indol-2-yl)methyl)-3-(4-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)acrylamide
CID 23658015
N-[9-(2-methylpropyl)pyrido[3,4-b]indol-3-yl]-3-pyrrolidin-1-ylpropanamide
CID 71461713
1-[4-[2-(1H-benzimidazol-2-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 168279505
N-[3-[3-(2-aminopyrimidin-4-yl)benzimidazol-5-yl]prop-2-ynyl]prop-2-enamide
CID 168285247
3-[3-[4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]propyl]-1H-benzimidazol-2-one
CID 12891762
N-[2-[(9-ethylcarbazol-3-yl)amino]-3-pyridinyl]-3-piperidin-1-ylpropanamide
CID 138585803
N-[2-[[8-(4-phenyl-2,3-dihydroindol-1-yl)-1,7-naphthyridin-3-yl]methylamino]ethyl]acetamide
CID 172468007
US10336775, Example 122
CID 118911317
US10894784, Example 43.01
CID 129245611
N~3~-acetyl-N~1~-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-beta-alaninamide
CID 25277937
N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-2-(1-piperidinyl)acetamide
CID 25285673

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one (CID 167556323) is 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is C#Cc1ccc(N2C3CCC2CN(C(=O)CCNCc2cccc4nsnc24)C3)nc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
The InChIKey is YFDBEJFOLJAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS/c1-2-16-6-9-21(25-12-16)29-18-7-8-19(29)15-28(14-18)22(30)10-11-24-13-17-4-3-5-20-23(17)27-31-26-20/h1,3-6,9,12,18-19,24H,7-8,10-11,13-15H2.
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one?
3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one has a molecular weight of 432.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylmethylamino)-1-[8-(5-ethynyl-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]propan-1-one is sourced from PubChem (CID 167556323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).