2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole

C16H21N5O4S2 — CID 133381874

IUPAC2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C16H21N5O4S2/c1-16(2,3)14-17-18-15(26-14)19-8-10-20(11-9-19)27(24,25)13-7-5-4-6-12(13)21(22)23/h4-7H,8-11H2,1-3H3
InChIKeyWZODAMLBRVFDFJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.25
Rot. Bonds4

About 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 133381874) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
PubChem CID133381874
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Name2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)s1
InChIInChI=1S/C16H21N5O4S2/c1-16(2,3)14-17-18-15(26-14)19-8-10-20(11-9-19)27(24,25)13-7-5-4-6-12(13)21(22)23/h4-7H,8-11H2,1-3H3
InChIKeyWZODAMLBRVFDFJ-UHFFFAOYSA-N
XLogP2.25
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
2-chloro-6-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 60567658
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 35885094
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole (CID 133381874) is 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole is CC(C)(C)c1nnc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)s1.
What is the InChIKey of 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is WZODAMLBRVFDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-16(2,3)14-17-18-15(26-14)19-8-10-20(11-9-19)27(24,25)13-7-5-4-6-12(13)21(22)23/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 411.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133381874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).