1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

C24H31F3N4OS2 — CID 161340954

IUPAC1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4sc(N5CC(F)(F)C5)nc4C3)CC2)s1
InChIInChI=1S/C24H31F3N4OS2/c1-16-28-12-19(33-16)11-18(32)10-17-2-5-23(25,6-3-17)7-9-30-8-4-21-20(13-30)29-22(34-21)31-14-24(26,27)15-31/h12,17H,2-11,13-15H2,1H3
InChIKeyVMQRBQCZLZNRCP-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.21
Rot. Bonds8

About 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one

1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (PubChem CID 161340954) has the molecular formula C24H31F3N4OS2 and a molecular weight of 512.67 g/mol. Its IUPAC name is 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
PubChem CID161340954
Molecular FormulaC24H31F3N4OS2
Molecular Weight512.67 g/mol
Exact Mass512.19
IUPAC Name1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
SMILESCc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4sc(N5CC(F)(F)C5)nc4C3)CC2)s1
InChIInChI=1S/C24H31F3N4OS2/c1-16-28-12-19(33-16)11-18(32)10-17-2-5-23(25,6-3-17)7-9-30-8-4-21-20(13-30)29-22(34-21)31-14-24(26,27)15-31/h12,17H,2-11,13-15H2,1H3
InChIKeyVMQRBQCZLZNRCP-UHFFFAOYSA-N
XLogP5.21
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one with MolForge

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Related Compounds

1-[4-[2-[2-(cyclopropylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
CID 159431458
N-[4-[2-[2-(azetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138671311
1-[4-[2-[2-(2-methylazetidin-1-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one
CID 161179939
3-methyl-1-[5-[2-[4-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]cyclohexyl]ethyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl]azetidine-3-carbonitrile
CID 158040654
1-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,3-oxazol-2-yl)propan-2-one
CID 158947259
N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
CID 138670497
N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138671398
2-(2-methyl-1,3-thiazol-5-yl)-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]acetamide
CID 138670784
1-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(2-methyltriazol-4-yl)propan-2-one
CID 158003009
1-[4-[2-[2-[3-(difluoromethyl)azetidin-1-yl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(3-methyl-1,2-oxazol-5-yl)propan-2-one
CID 157069785
1-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)propan-2-one
CID 158717747
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
CID 147701405

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one (CID 161340954) is 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is Cc1ncc(CC(=O)CC2CCC(F)(CCN3CCc4sc(N5CC(F)(F)C5)nc4C3)CC2)s1.
What is the InChIKey of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
The InChIKey is VMQRBQCZLZNRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4OS2/c1-16-28-12-19(33-16)11-18(32)10-17-2-5-23(25,6-3-17)7-9-30-8-4-21-20(13-30)29-22(34-21)31-14-24(26,27)15-31/h12,17H,2-11,13-15H2,1H3.
What are the key properties of 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one?
1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one has a molecular weight of 512.67 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]-4-fluorocyclohexyl]-3-(2-methyl-1,3-thiazol-5-yl)propan-2-one is sourced from PubChem (CID 161340954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).