(3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one

C22H29FN4OS — CID 138666945

IUPAC(3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N1CC=C(c2cnc(F)s2)CC1)=C(C)C
InChIInChI=1S/C22H29FN4OS/c1-6-16(19(24-5)26-22(4)9-10-22)18(14(2)3)20(28)27-11-7-15(8-12-27)17-13-25-21(23)29-17/h7,13,26H,5-6,8-12H2,1-4H3/b19-16-
InChIKeyXVAPPGIPULESGC-MNDPQUGUSA-N
MW416.57 g/mol
LogP4.70
Rot. Bonds7

About (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one

(3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one (PubChem CID 138666945) has the molecular formula C22H29FN4OS and a molecular weight of 416.57 g/mol. Its IUPAC name is (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one.

Molecular Properties

Compound Name(3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
PubChem CID138666945
Molecular FormulaC22H29FN4OS
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Name(3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
SMILESC=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N1CC=C(c2cnc(F)s2)CC1)=C(C)C
InChIInChI=1S/C22H29FN4OS/c1-6-16(19(24-5)26-22(4)9-10-22)18(14(2)3)20(28)27-11-7-15(8-12-27)17-13-25-21(23)29-17/h7,13,26H,5-6,8-12H2,1-4H3/b19-16-
InChIKeyXVAPPGIPULESGC-MNDPQUGUSA-N
XLogP4.70
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
The IUPAC name of (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one (CID 138666945) is (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one.
What is the SMILES notation for (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
The canonical SMILES for (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one is C=N/C(NC1(C)CC1)=C(\CC)C(C(=O)N1CC=C(c2cnc(F)s2)CC1)=C(C)C.
What is the InChIKey of (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
The InChIKey is XVAPPGIPULESGC-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H29FN4OS/c1-6-16(19(24-5)26-22(4)9-10-22)18(14(2)3)20(28)27-11-7-15(8-12-27)17-13-25-21(23)29-17/h7,13,26H,5-6,8-12H2,1-4H3/b19-16-.
What are the key properties of (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one?
(3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one has a molecular weight of 416.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one is sourced from PubChem (CID 138666945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).