N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide

C24H26F2N4O3S — CID 135325876

IUPACN-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCC(NC(=O)c1ccn[nH]1)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C24H26F2N4O3S/c1-14(29-24(31)21-8-9-28-30-21)18-12-19(25)17(10-20(18)26)11-22-15(2)27-13-23(34(22,32)33)16-6-4-3-5-7-16/h3-10,12,14-15,22-23,27H,11,13H2,1-2H3,(H,28,30)(H,29,31)/t14?,15-,22?,23-/m0/s1
InChIKeySOHGETXNJRETQX-QJHYHQOASA-N
MW488.56 g/mol
LogP3.24
Rot. Bonds6

About N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide

N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 135325876) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID135325876
Molecular FormulaC24H26F2N4O3S
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC NameN-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide
SMILESCC(NC(=O)c1ccn[nH]1)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C24H26F2N4O3S/c1-14(29-24(31)21-8-9-28-30-21)18-12-19(25)17(10-20(18)26)11-22-15(2)27-13-23(34(22,32)33)16-6-4-3-5-7-16/h3-10,12,14-15,22-23,27H,11,13H2,1-2H3,(H,28,30)(H,29,31)/t14?,15-,22?,23-/m0/s1
InChIKeySOHGETXNJRETQX-QJHYHQOASA-N
XLogP3.24
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide (CID 135325876) is N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide is CC(NC(=O)c1ccn[nH]1)c1cc(F)c(CC2[C@H](C)NC[C@@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is SOHGETXNJRETQX-QJHYHQOASA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-14(29-24(31)21-8-9-28-30-21)18-12-19(25)17(10-20(18)26)11-22-15(2)27-13-23(34(22,32)33)16-6-4-3-5-7-16/h3-10,12,14-15,22-23,27H,11,13H2,1-2H3,(H,28,30)(H,29,31)/t14?,15-,22?,23-/m0/s1.
What are the key properties of N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide?
N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135325876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).