4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide

C16H20N4O5S — CID 2218602

IUPAC4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCC[C@H](C)c1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1
InChIInChI=1S/C16H20N4O5S/c1-5-6-9(2)15-18-19-16(26-15)17-14(21)10-7-12(24-3)13(25-4)8-11(10)20(22)23/h7-9H,5-6H2,1-4H3,(H,17,19,21)/t9-/m0/s1
InChIKeyASHPPHQDXCBFGR-VIFPVBQESA-N
MW380.43 g/mol
LogP3.62
Rot. Bonds8

About 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide

4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 2218602) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID2218602
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCC[C@H](C)c1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1
InChIInChI=1S/C16H20N4O5S/c1-5-6-9(2)15-18-19-16(26-15)17-14(21)10-7-12(24-3)13(25-4)8-11(10)20(22)23/h7-9H,5-6H2,1-4H3,(H,17,19,21)/t9-/m0/s1
InChIKeyASHPPHQDXCBFGR-VIFPVBQESA-N
XLogP3.62
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
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
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466931
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108744292
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
tert-butyl 8-[2-chloro-5-nitro-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)carbamoyl]phenoxy]octanoate
CID 161085377
4-ethoxy-5-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 18203866
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 90543648
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43989050
4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
CID 90601795

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide (CID 2218602) is 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide is CCC[C@H](C)c1nnc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ASHPPHQDXCBFGR-VIFPVBQESA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-5-6-9(2)15-18-19-16(26-15)17-14(21)10-7-12(24-3)13(25-4)8-11(10)20(22)23/h7-9H,5-6H2,1-4H3,(H,17,19,21)/t9-/m0/s1.
What are the key properties of 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide?
4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 380.43 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 2218602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).