N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C19H20F3N7O3S2 — CID 135332050

IUPACN-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3-c3nncs3)CC2)n1
InChIInChI=1S/C19H20F3N7O3S2/c1-34(31,32)26-16-4-5-29(25-16)18(30)28-8-6-27(7-9-28)11-13-2-3-14(19(20,21)22)10-15(13)17-24-23-12-33-17/h2-5,10,12H,6-9,11H2,1H3,(H,25,26)
InChIKeyYSGDNTRHRPTRQE-UHFFFAOYSA-N
MW515.54 g/mol
LogP2.58
Rot. Bonds5

About N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 135332050) has the molecular formula C19H20F3N7O3S2 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID135332050
Molecular FormulaC19H20F3N7O3S2
Molecular Weight515.54 g/mol
Exact Mass515.10
IUPAC NameN-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3-c3nncs3)CC2)n1
InChIInChI=1S/C19H20F3N7O3S2/c1-34(31,32)26-16-4-5-29(25-16)18(30)28-8-6-27(7-9-28)11-13-2-3-14(19(20,21)22)10-15(13)17-24-23-12-33-17/h2-5,10,12H,6-9,11H2,1H3,(H,25,26)
InChIKeyYSGDNTRHRPTRQE-UHFFFAOYSA-N
XLogP2.58
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 135332050) is N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3-c3nncs3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is YSGDNTRHRPTRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3S2/c1-34(31,32)26-16-4-5-29(25-16)18(30)28-8-6-27(7-9-28)11-13-2-3-14(19(20,21)22)10-15(13)17-24-23-12-33-17/h2-5,10,12H,6-9,11H2,1H3,(H,25,26).
What are the key properties of N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 515.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135332050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).