4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C14H17N5O3S — CID 32623814

IUPAC4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCNc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3S/c1-4-15-10-6-5-9(7-11(10)19(21)22)12(20)16-14-18-17-13(23-14)8(2)3/h5-8,15H,4H2,1-3H3,(H,16,18,20)
InChIKeyBGVOYLBABCTPCQ-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.25
Rot. Bonds6

About 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 32623814) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID32623814
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCNc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O3S/c1-4-15-10-6-5-9(7-11(10)19(21)22)12(20)16-14-18-17-13(23-14)8(2)3/h5-8,15H,4H2,1-3H3,(H,16,18,20)
InChIKeyBGVOYLBABCTPCQ-UHFFFAOYSA-N
XLogP3.25
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506362
N-(5-bromo-1,3-thiazol-2-yl)-4-(ethylamino)-3-nitrobenzamide
CID 62180552
4-(ethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 26362764
4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115666689
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 26881272
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 55376950
4-(ethylamino)-N-(1-ethylcyclobutyl)-3-nitrobenzamide
CID 115673070

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 32623814) is 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CCNc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is BGVOYLBABCTPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-4-15-10-6-5-9(7-11(10)19(21)22)12(20)16-14-18-17-13(23-14)8(2)3/h5-8,15H,4H2,1-3H3,(H,16,18,20).
What are the key properties of 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 335.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 32623814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).