(3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

C17H16ClN7O3S — CID 42604904

IUPAC(3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C17H16ClN7O3S/c1-22-13(25(27)28)10-19-14(22)15-20-21-17(29-15)24-7-5-23(6-8-24)16(26)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8H2,1H3
InChIKeyTYJAEQOSJXOCCG-UHFFFAOYSA-N
MW433.88 g/mol
LogP2.46
Rot. Bonds4

About (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 42604904) has the molecular formula C17H16ClN7O3S and a molecular weight of 433.88 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
PubChem CID42604904
Molecular FormulaC17H16ClN7O3S
Molecular Weight433.88 g/mol
Exact Mass433.07
IUPAC Name(3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C17H16ClN7O3S/c1-22-13(25(27)28)10-19-14(22)15-20-21-17(29-15)24-7-5-23(6-8-24)16(26)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8H2,1H3
InChIKeyTYJAEQOSJXOCCG-UHFFFAOYSA-N
XLogP2.46
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 52.46
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

[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 68998373
(3-chlorophenyl)-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 133468145
(4-chloro-3-nitrophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108729477
(3-chlorophenyl)-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133328030
(3-chlorophenyl)-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone
CID 133466440
(3-hydroxyphenyl)-[4-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 133443143
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436520
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113076730
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone (CID 42604904) is (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)s1.
What is the InChIKey of (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is TYJAEQOSJXOCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O3S/c1-22-13(25(27)28)10-19-14(22)15-20-21-17(29-15)24-7-5-23(6-8-24)16(26)11-3-2-4-12(18)9-11/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 433.88 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[5-(1-methyl-5-nitroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42604904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).