1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H22N6O3S2 — CID 27764868

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCCNc1nnc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1
InChIInChI=1S/C17H22N6O3S2/c1-2-7-18-16-19-20-17(28-16)27-12-15(24)22-10-8-21(9-11-22)13-3-5-14(6-4-13)23(25)26/h3-6H,2,7-12H2,1H3,(H,18,19)
InChIKeyHWIBJMIMWCNBAT-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.71
Rot. Bonds8

About 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 27764868) has the molecular formula C17H22N6O3S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID27764868
Molecular FormulaC17H22N6O3S2
Molecular Weight422.54 g/mol
Exact Mass422.12
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCCCNc1nnc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1
InChIInChI=1S/C17H22N6O3S2/c1-2-7-18-16-19-20-17(28-16)27-12-15(24)22-10-8-21(9-11-22)13-3-5-14(6-4-13)23(25)26/h3-6H,2,7-12H2,1H3,(H,18,19)
InChIKeyHWIBJMIMWCNBAT-UHFFFAOYSA-N
XLogP2.71
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperidin-1-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 32614506
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 55469732
N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470574
2-ethyl-N-[5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220469
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 41432804
N-propan-2-yl-2-[4-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]acetamide
CID 9378721

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 27764868) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CCCNc1nnc(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is HWIBJMIMWCNBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S2/c1-2-7-18-16-19-20-17(28-16)27-12-15(24)22-10-8-21(9-11-22)13-3-5-14(6-4-13)23(25)26/h3-6H,2,7-12H2,1H3,(H,18,19).
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 422.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 27764868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).