N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide

C27H25F5N6O6S2 — CID 143561752

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide
SMILESCc1cc(=O)nc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](CC(=O)NCc4ccc(OC(F)F)cc4)C3)nn12
InChIInChI=1S/C27H25F5N6O6S2/c1-16-12-23(40)34-25-38(16)35-26(45-25)36-10-11-37(46(41,42)21-8-6-20(7-9-21)44-27(30,31)32)18(15-36)13-22(39)33-14-17-2-4-19(5-3-17)43-24(28)29/h2-9,12,18,24H,10-11,13-15H2,1H3,(H,33,39)/t18-/m0/s1
InChIKeyILZJVITXPRGESW-SFHVURJKSA-N
MW688.66 g/mol
LogP3.55
Rot. Bonds10

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide (PubChem CID 143561752) has the molecular formula C27H25F5N6O6S2 and a molecular weight of 688.66 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide
PubChem CID143561752
Molecular FormulaC27H25F5N6O6S2
Molecular Weight688.66 g/mol
Exact Mass688.12
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide
SMILESCc1cc(=O)nc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](CC(=O)NCc4ccc(OC(F)F)cc4)C3)nn12
InChIInChI=1S/C27H25F5N6O6S2/c1-16-12-23(40)34-25-38(16)35-26(45-25)36-10-11-37(46(41,42)21-8-6-20(7-9-21)44-27(30,31)32)18(15-36)13-22(39)33-14-17-2-4-19(5-3-17)43-24(28)29/h2-9,12,18,24H,10-11,13-15H2,1H3,(H,33,39)/t18-/m0/s1
InChIKeyILZJVITXPRGESW-SFHVURJKSA-N
XLogP3.55
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.66
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide (CID 143561752) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide is Cc1cc(=O)nc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](CC(=O)NCc4ccc(OC(F)F)cc4)C3)nn12.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide?
The InChIKey is ILZJVITXPRGESW-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25F5N6O6S2/c1-16-12-23(40)34-25-38(16)35-26(45-25)36-10-11-37(46(41,42)21-8-6-20(7-9-21)44-27(30,31)32)18(15-36)13-22(39)33-14-17-2-4-19(5-3-17)43-24(28)29/h2-9,12,18,24H,10-11,13-15H2,1H3,(H,33,39)/t18-/m0/s1.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide has a molecular weight of 688.66 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2S)-4-(5-methyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]acetamide is sourced from PubChem (CID 143561752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).