2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H21F3N6O3S — CID 3293810

IUPAC2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nc2s1
InChIInChI=1S/C20H21F3N6O3S/c1-2-3-4-17-25-28-18(30)12-16(24-19(28)33-17)27-9-7-26(8-10-27)14-6-5-13(20(21,22)23)11-15(14)29(31)32/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyRKOFSNHRZVHNJZ-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.75
Rot. Bonds6

About 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 3293810) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID3293810
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC Name2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nc2s1
InChIInChI=1S/C20H21F3N6O3S/c1-2-3-4-17-25-28-18(30)12-16(24-19(28)33-17)27-9-7-26(8-10-27)14-6-5-13(20(21,22)23)11-15(14)29(31)32/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyRKOFSNHRZVHNJZ-UHFFFAOYSA-N
XLogP3.75
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 2889942
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55364600
3-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-thiazolidine
CID 139541366
N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 3293810) is 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCc1nn2c(=O)cc(N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nc2s1.
What is the InChIKey of 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is RKOFSNHRZVHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3S/c1-2-3-4-17-25-28-18(30)12-16(24-19(28)33-17)27-9-7-26(8-10-27)14-6-5-13(20(21,22)23)11-15(14)29(31)32/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 482.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 3293810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).