(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one

C21H17BrN6OS — CID 169167706

IUPAC(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one
SMILESN/C=C(/C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1)c1cccc(Br)n1
InChIInChI=1S/C21H17BrN6OS/c22-17-7-3-5-13(26-17)12(10-23)21(29)28-9-8-15-18(25-11-24-15)19(28)20-27-14-4-1-2-6-16(14)30-20/h1-7,10-11,19H,8-9,23H2,(H,24,25)/b12-10+/t19-/m0/s1
InChIKeySEAFIMZBSUPFDG-RDELFYGPSA-N
MW481.38 g/mol
LogP3.65
Rot. Bonds3

About (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one

(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one (PubChem CID 169167706) has the molecular formula C21H17BrN6OS and a molecular weight of 481.38 g/mol. Its IUPAC name is (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one
PubChem CID169167706
Molecular FormulaC21H17BrN6OS
Molecular Weight481.38 g/mol
Exact Mass480.04
IUPAC Name(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one
SMILESN/C=C(/C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1)c1cccc(Br)n1
InChIInChI=1S/C21H17BrN6OS/c22-17-7-3-5-13(26-17)12(10-23)21(29)28-9-8-15-18(25-11-24-15)19(28)20-27-14-4-1-2-6-16(14)30-20/h1-7,10-11,19H,8-9,23H2,(H,24,25)/b12-10+/t19-/m0/s1
InChIKeySEAFIMZBSUPFDG-RDELFYGPSA-N
XLogP3.65
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one
CID 174103374
(E)-3-amino-1-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-fluoro-2-pyridinyl)prop-2-en-1-one
CID 169167277
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2,2-difluorocyclopropyl)methanone
CID 169167695
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-phenyl-1,3-thiazol-2-yl)methanone
CID 169167470
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,3-thiazol-2-yl)methanone
CID 169167043
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-ethyl-1,2,4-triazol-3-yl)methanone
CID 176763595
1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-cyclopentylpropan-1-one
CID 176763623
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-bromo-2-pyridin-2-yl-1,3-oxazol-5-yl)methanone
CID 169167434
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 169167559
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-cyclopropyl-1,3-thiazol-5-yl)methanone
CID 176763637
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methanone
CID 169167637
[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(2-cyclopropyl-4-methyl-1,3-oxazol-5-yl)methanone
CID 176763678

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one (CID 169167706) is (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one is N/C=C(/C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1)c1cccc(Br)n1.
What is the InChIKey of (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one?
The InChIKey is SEAFIMZBSUPFDG-RDELFYGPSA-N. The full InChI is InChI=1S/C21H17BrN6OS/c22-17-7-3-5-13(26-17)12(10-23)21(29)28-9-8-15-18(25-11-24-15)19(28)20-27-14-4-1-2-6-16(14)30-20/h1-7,10-11,19H,8-9,23H2,(H,24,25)/b12-10+/t19-/m0/s1.
What are the key properties of (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one?
(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one has a molecular weight of 481.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 169167706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).