2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide

C16H20N8O3S — CID 6246804

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide
SMILESCN1CCN(c2ccc(/C=N\NC(=O)Cc3nnc(N)s3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N8O3S/c1-22-4-6-23(7-5-22)12-3-2-11(8-13(12)24(26)27)10-18-19-14(25)9-15-20-21-16(17)28-15/h2-3,8,10H,4-7,9H2,1H3,(H2,17,21)(H,19,25)/b18-10-
InChIKeyRQFSODGSOBQVES-ZDLGFXPLSA-N
MW404.46 g/mol
LogP0.47
Rot. Bonds6

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide (PubChem CID 6246804) has the molecular formula C16H20N8O3S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide
PubChem CID6246804
Molecular FormulaC16H20N8O3S
Molecular Weight404.46 g/mol
Exact Mass404.14
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide
SMILESCN1CCN(c2ccc(/C=N\NC(=O)Cc3nnc(N)s3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N8O3S/c1-22-4-6-23(7-5-22)12-3-2-11(8-13(12)24(26)27)10-18-19-14(25)9-15-20-21-16(17)28-15/h2-3,8,10H,4-7,9H2,1H3,(H2,17,21)(H,19,25)/b18-10-
InChIKeyRQFSODGSOBQVES-ZDLGFXPLSA-N
XLogP0.47
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5409751
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-hydroxyphenyl)methylideneamino]acetamide
CID 714368
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135521461
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 3742199
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6219660
3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6292757
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393
1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
CID 135446686
N-[(E)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126015638
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029664
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 4836900

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide (CID 6246804) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide is CN1CCN(c2ccc(/C=N\NC(=O)Cc3nnc(N)s3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide?
The InChIKey is RQFSODGSOBQVES-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H20N8O3S/c1-22-4-6-23(7-5-22)12-3-2-11(8-13(12)24(26)27)10-18-19-14(25)9-15-20-21-16(17)28-15/h2-3,8,10H,4-7,9H2,1H3,(H2,17,21)(H,19,25)/b18-10-.
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide?
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide has a molecular weight of 404.46 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]acetamide is sourced from PubChem (CID 6246804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).