(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial

C20H24FN5OS2 — CID 171488976

IUPAC(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial
SMILESN/C=C(\C=S)N1CCC2=C(SC(c3ccc(N4CCCCC4)nc3F)N2)C(=O)C1
InChIInChI=1S/C20H24FN5OS2/c21-19-14(4-5-17(24-19)25-7-2-1-3-8-25)20-23-15-6-9-26(13(10-22)12-28)11-16(27)18(15)29-20/h4-5,10,12,20,23H,1-3,6-9,11,22H2/b13-10+
InChIKeyNHVMTTAFFQZDDZ-JLHYYAGUSA-N
MW433.58 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial

(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial (PubChem CID 171488976) has the molecular formula C20H24FN5OS2 and a molecular weight of 433.58 g/mol. Its IUPAC name is (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial.

Molecular Properties

Compound Name(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial
PubChem CID171488976
Molecular FormulaC20H24FN5OS2
Molecular Weight433.58 g/mol
Exact Mass433.14
IUPAC Name(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial
SMILESN/C=C(\C=S)N1CCC2=C(SC(c3ccc(N4CCCCC4)nc3F)N2)C(=O)C1
InChIInChI=1S/C20H24FN5OS2/c21-19-14(4-5-17(24-19)25-7-2-1-3-8-25)20-23-15-6-9-26(13(10-22)12-28)11-16(27)18(15)29-20/h4-5,10,12,20,23H,1-3,6-9,11,22H2/b13-10+
InChIKeyNHVMTTAFFQZDDZ-JLHYYAGUSA-N
XLogP2.83
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial with MolForge

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Related Compounds

methyl N-[1-[(E)-1-amino-3-sulfanylideneprop-1-en-2-yl]-6-oxo-2,3-dihydropyridin-4-yl]-2-fluoro-6-pyrrolidin-1-ylpyridine-3-carboximidothioate
CID 171488993
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-4-oxo-6,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489000
2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-3-methyl-4-[2-(methylamino)ethyl]-2H-1,3-thiazole-5-carbaldehyde
CID 171489001
2-(2-Fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489023
(E)-3-amino-2-[4-[[(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-methylsulfanylmethyl]amino]-6-oxo-2,3-dihydropyridin-1-yl]prop-2-enethial
CID 171489028
(E)-3-amino-2-[2-[2-fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489029
5-[(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methylsulfanyl]-4-(methylideneamino)-2,3-dihydro-1H-pyridin-6-one
CID 171489036
4-amino-5-[1-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)ethylsulfanyl]-2,3-dihydro-1H-pyridin-6-one
CID 171489039
(E)-3-amino-2-[2-[2-fluoro-6-[(3S)-3-fluoropiperidin-1-yl]-3-pyridinyl]-4-oxo-1,2,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-enethial
CID 171489048
2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,5,6,7-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489049
2-[2-Fluoro-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]-1-methyl-2,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 171489092
4-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-methylamino]ethyl]-2-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)-2,3-dihydro-1,3-thiazole-5-carbaldehyde
CID 171489134

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial?
The IUPAC name of (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial (CID 171488976) is (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial.
What is the SMILES notation for (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial?
The canonical SMILES for (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial is N/C=C(\C=S)N1CCC2=C(SC(c3ccc(N4CCCCC4)nc3F)N2)C(=O)C1.
What is the InChIKey of (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial?
The InChIKey is NHVMTTAFFQZDDZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H24FN5OS2/c21-19-14(4-5-17(24-19)25-7-2-1-3-8-25)20-23-15-6-9-26(13(10-22)12-28)11-16(27)18(15)29-20/h4-5,10,12,20,23H,1-3,6-9,11,22H2/b13-10+.
What are the key properties of (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial?
(E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial has a molecular weight of 433.58 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-(2-fluoro-6-piperidin-1-yl-3-pyridinyl)-8-oxo-3,4,5,7-tetrahydro-2H-[1,3]thiazolo[4,5-d]azepin-6-yl]prop-2-enethial is sourced from PubChem (CID 171488976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).