N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide

C20H17N5O6S2 — CID 40832392

IUPACN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O6S2/c1-11-13(3-2-4-14(11)25(28)29)18(27)22-19-23-24-20(33-19)32-9-17(26)21-8-12-5-6-15-16(7-12)31-10-30-15/h2-7H,8-10H2,1H3,(H,21,26)(H,22,23,27)
InChIKeyITNWKTBVISVRHI-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.14
Rot. Bonds8

About N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 40832392) has the molecular formula C20H17N5O6S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID40832392
Molecular FormulaC20H17N5O6S2
Molecular Weight487.52 g/mol
Exact Mass487.06
IUPAC NameN-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O6S2/c1-11-13(3-2-4-14(11)25(28)29)18(27)22-19-23-24-20(33-19)32-9-17(26)21-8-12-5-6-15-16(7-12)31-10-30-15/h2-7H,8-10H2,1H3,(H,21,26)(H,22,23,27)
InChIKeyITNWKTBVISVRHI-UHFFFAOYSA-N
XLogP3.14
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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

N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 40832436
N-[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832391
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832408
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18101447
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 44956578
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2584653
N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832370
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030059
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23850917
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 15944859
N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40832662
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 7941467

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (CID 40832392) is N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)s2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is ITNWKTBVISVRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O6S2/c1-11-13(3-2-4-14(11)25(28)29)18(27)22-19-23-24-20(33-19)32-9-17(26)21-8-12-5-6-15-16(7-12)31-10-30-15/h2-7H,8-10H2,1H3,(H,21,26)(H,22,23,27).
What are the key properties of N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 487.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 40832392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).