(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C16H21N5O5S3 — CID 100611309

IUPAC(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O
InChIInChI=1S/C16H21N5O5S3/c1-9(2)27-16-19-18-15(28-16)17-14(22)11(4)20(29(5,25)26)13-8-12(21(23)24)7-6-10(13)3/h6-9,11H,1-5H3,(H,17,18,22)/t11-/m0/s1
InChIKeyURHZDPCKGAMIGJ-NSHDSACASA-N
MW459.58 g/mol
LogP3.05
Rot. Bonds8

About (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100611309) has the molecular formula C16H21N5O5S3 and a molecular weight of 459.58 g/mol. Its IUPAC name is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100611309
Molecular FormulaC16H21N5O5S3
Molecular Weight459.58 g/mol
Exact Mass459.07
IUPAC Name(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O
InChIInChI=1S/C16H21N5O5S3/c1-9(2)27-16-19-18-15(28-16)17-14(22)11(4)20(29(5,25)26)13-8-12(21(23)24)7-6-10(13)3/h6-9,11H,1-5H3,(H,17,18,22)/t11-/m0/s1
InChIKeyURHZDPCKGAMIGJ-NSHDSACASA-N
XLogP3.05
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100769129
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133202466
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100763363
(2R)-2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125060426
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133201517
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 132666057
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125044172
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210018
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 125044291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100611309) is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is URHZDPCKGAMIGJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O5S3/c1-9(2)27-16-19-18-15(28-16)17-14(22)11(4)20(29(5,25)26)13-8-12(21(23)24)7-6-10(13)3/h6-9,11H,1-5H3,(H,17,18,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 459.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100611309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).