N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide

C18H22N6O3S2 — CID 25333403

About N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide

N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 25333403) has the molecular formula C18H22N6O3S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 25333403
• Molecular Formula: C18H22N6O3S2
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.12
• IUPAC Name: N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CC(=O)N(c1nn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=S)s1)C1CC1
• InChI: InChI=1S/C18H22N6O3S2/c1-13(25)23(15-4-5-15)17-19-22(18(28)29-17)12-20-8-10-21(11-9-20)14-2-6-16(7-3-14)24(26)27/h2-3,6-7,15H,4-5,8-12H2,1H3
• InChIKey: MQJHIFMTXFUBGU-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 87.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide (CID 25333403) is N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)N(c1nn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=S)s1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is MQJHIFMTXFUBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S2/c1-13(25)23(15-4-5-15)17-19-22(18(28)29-17)12-20-8-10-21(11-9-20)14-2-6-16(7-3-14)24(26)27/h2-3,6-7,15H,4-5,8-12H2,1H3.

What are the key properties of N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide?

N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 434.55 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 25333403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).