(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

C21H16F2N6OS — CID 169167277

IUPAC(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
SMILESN/C=C(/C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2c(F)cccc2s1)c1ccc(F)cn1
InChIInChI=1S/C21H16F2N6OS/c22-11-4-5-14(25-9-11)12(8-24)21(30)29-7-6-15-18(27-10-26-15)19(29)20-28-17-13(23)2-1-3-16(17)31-20/h1-5,8-10,19H,6-7,24H2,(H,26,27)/b12-8+/t19-/m0/s1
InChIKeySTTVFUMNMHMDIE-BEBFYNPSSA-N
MW438.46 g/mol
LogP3.17
Rot. Bonds3

About (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

(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 (PubChem CID 169167277) has the molecular formula C21H16F2N6OS and a molecular weight of 438.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169167277
Molecular FormulaC21H16F2N6OS
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Name(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
SMILESN/C=C(/C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2c(F)cccc2s1)c1ccc(F)cn1
InChIInChI=1S/C21H16F2N6OS/c22-11-4-5-14(25-9-11)12(8-24)21(30)29-7-6-15-18(27-10-26-15)19(29)20-28-17-13(23)2-1-3-16(17)31-20/h1-5,8-10,19H,6-7,24H2,(H,26,27)/b12-8+/t19-/m0/s1
InChIKeySTTVFUMNMHMDIE-BEBFYNPSSA-N
XLogP3.17
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-(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
(5-chloro-1-cyclopropylpyrazol-4-yl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169167301
[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(4-pyridin-2-yl-1,3-oxazol-5-yl)methanone
CID 169167026
3-amino-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]prop-2-en-1-one
CID 174104255
[(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]-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 169167623
[(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-(5-fluoro-1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(1,2-oxazol-5-yl)methanone
CID 169167210
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N/C=C(/C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2c(F)cccc2s1)c1ccc(F)cn1.
What is the InChIKey of (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?
The InChIKey is STTVFUMNMHMDIE-BEBFYNPSSA-N. The full InChI is InChI=1S/C21H16F2N6OS/c22-11-4-5-14(25-9-11)12(8-24)21(30)29-7-6-15-18(27-10-26-15)19(29)20-28-17-13(23)2-1-3-16(17)31-20/h1-5,8-10,19H,6-7,24H2,(H,26,27)/b12-8+/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.46 g/mol, XLogP of 3.17, 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-(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 is sourced from PubChem (CID 169167277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).