N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide

C25H31FN2O2S — CID 155187326

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCCC(=O)NC1=NCCS1)CC2=O
InChIInChI=1S/C25H31FN2O2S/c1-25-11-10-17-16-5-3-6-20(26)18(16)8-9-19(17)23(25)15(14-21(25)29)4-2-7-22(30)28-24-27-12-13-31-24/h3,5-6,15,17,19,23H,2,4,7-14H2,1H3,(H,27,28,30)/t15?,17?,19?,23?,25-/m1/s1
InChIKeyHLZYZGFKSCVAAA-FRLVOPKOSA-N
MW442.60 g/mol
LogP4.87
Rot. Bonds4

About N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide (PubChem CID 155187326) has the molecular formula C25H31FN2O2S and a molecular weight of 442.60 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
PubChem CID155187326
Molecular FormulaC25H31FN2O2S
Molecular Weight442.60 g/mol
Exact Mass442.21
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
SMILESC[C@]12CCC3c4cccc(F)c4CCC3C1C(CCCC(=O)NC1=NCCS1)CC2=O
InChIInChI=1S/C25H31FN2O2S/c1-25-11-10-17-16-5-3-6-20(26)18(16)8-9-19(17)23(25)15(14-21(25)29)4-2-7-22(30)28-24-27-12-13-31-24/h3,5-6,15,17,19,23H,2,4,7-14H2,1H3,(H,27,28,30)/t15?,17?,19?,23?,25-/m1/s1
InChIKeyHLZYZGFKSCVAAA-FRLVOPKOSA-N
XLogP4.87
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide (CID 155187326) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide is C[C@]12CCC3c4cccc(F)c4CCC3C1C(CCCC(=O)NC1=NCCS1)CC2=O.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?
The InChIKey is HLZYZGFKSCVAAA-FRLVOPKOSA-N. The full InChI is InChI=1S/C25H31FN2O2S/c1-25-11-10-17-16-5-3-6-20(26)18(16)8-9-19(17)23(25)15(14-21(25)29)4-2-7-22(30)28-24-27-12-13-31-24/h3,5-6,15,17,19,23H,2,4,7-14H2,1H3,(H,27,28,30)/t15?,17?,19?,23?,25-/m1/s1.
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide has a molecular weight of 442.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[(13S,15R)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide is sourced from PubChem (CID 155187326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).