N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H19N5O3S2 — CID 27987889

IUPACN-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(NCC(C)C)s1
InChIInChI=1S/C15H19N5O3S2/c1-9(2)7-16-14-18-19-15(25-14)24-8-12(21)17-13-10(3)5-4-6-11(13)20(22)23/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,17,21)
InChIKeyYUVPMGJSEBVIOE-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.55
Rot. Bonds8

About N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 27987889) has the molecular formula C15H19N5O3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID27987889
Molecular FormulaC15H19N5O3S2
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC NameN-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(NCC(C)C)s1
InChIInChI=1S/C15H19N5O3S2/c1-9(2)7-16-14-18-19-15(25-14)24-8-12(21)17-13-10(3)5-4-6-11(13)20(22)23/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,17,21)
InChIKeyYUVPMGJSEBVIOE-UHFFFAOYSA-N
XLogP3.55
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 40682580
N-(2-methyl-6-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7474559
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2107085
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220481
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40625938
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 9379650
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8674457
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
N-ethyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27987886
N-acetyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379661

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 27987889) is N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nnc(NCC(C)C)s1.
What is the InChIKey of N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is YUVPMGJSEBVIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S2/c1-9(2)7-16-14-18-19-15(25-14)24-8-12(21)17-13-10(3)5-4-6-11(13)20(22)23/h4-6,9H,7-8H2,1-3H3,(H,16,18)(H,17,21).
What are the key properties of N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitrophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27987889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).