1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C21H27FN4OS — CID 138666946

IUPAC1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CC=C(c2cnc(F)s2)CC1)=C(C)C
InChIInChI=1S/C21H27FN4OS/c1-13(2)17(14(3)18(23-5)25-21(4)8-9-21)19(27)26-10-6-15(7-11-26)16-12-24-20(22)28-16/h6,12,25H,5,7-11H2,1-4H3/b18-14-
InChIKeyAVRRTGCJIKUNKT-JXAWBTAJSA-N
MW402.54 g/mol
LogP4.31
Rot. Bonds6

About 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138666946) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138666946
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC Name1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CC=C(c2cnc(F)s2)CC1)=C(C)C
InChIInChI=1S/C21H27FN4OS/c1-13(2)17(14(3)18(23-5)25-21(4)8-9-21)19(27)26-10-6-15(7-11-26)16-12-24-20(22)28-16/h6,12,25H,5,7-11H2,1-4H3/b18-14-
InChIKeyAVRRTGCJIKUNKT-JXAWBTAJSA-N
XLogP4.31
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.31
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 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138666946) is 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CC=C(c2cnc(F)s2)CC1)=C(C)C.
What is the InChIKey of 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is AVRRTGCJIKUNKT-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-13(2)17(14(3)18(23-5)25-21(4)8-9-21)19(27)26-10-6-15(7-11-26)16-12-24-20(22)28-16/h6,12,25H,5,7-11H2,1-4H3/b18-14-.
What are the key properties of 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 402.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-1,3-thiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138666946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).