N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C23H28N4O6S — CID 55466931

IUPACN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1OC
InChIInChI=1S/C23H28N4O6S/c1-31-3-4-33-19-9-17(27(29)30)16(8-18(19)32-2)20(28)24-22-26-25-21(34-22)23-10-13-5-14(11-23)7-15(6-13)12-23/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26,28)
InChIKeyDFBXQHAKCNKIOH-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.20
Rot. Bonds9

About N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55466931) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55466931
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC NameN-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCOCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1OC
InChIInChI=1S/C23H28N4O6S/c1-31-3-4-33-19-9-17(27(29)30)16(8-18(19)32-2)20(28)24-22-26-25-21(34-22)23-10-13-5-14(11-23)7-15(6-13)12-23/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26,28)
InChIKeyDFBXQHAKCNKIOH-UHFFFAOYSA-N
XLogP4.20
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2218602
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-(1-adamantylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927631
N-(1-adamantylmethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9047126
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466696
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466862
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
4,5-dimethoxy-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 23792202
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 55688928
5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55466931) is N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is COCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1OC.
What is the InChIKey of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is DFBXQHAKCNKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-31-3-4-33-19-9-17(27(29)30)16(8-18(19)32-2)20(28)24-22-26-25-21(34-22)23-10-13-5-14(11-23)7-15(6-13)12-23/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26,28).
What are the key properties of N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 488.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55466931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).