(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C20H22N4O4S3 — CID 100545757

IUPAC(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C20H22N4O4S3/c1-4-29-20-23-22-19(30-20)21-18(25)14(2)24(31(3,26)27)15-10-12-17(13-11-15)28-16-8-6-5-7-9-16/h5-14H,4H2,1-3H3,(H,21,22,25)/t14-/m0/s1
InChIKeyHYNFXTDNMSNYKE-AWEZNQCLSA-N
MW478.62 g/mol
LogP4.24
Rot. Bonds9

About (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 100545757) has the molecular formula C20H22N4O4S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID100545757
Molecular FormulaC20H22N4O4S3
Molecular Weight478.62 g/mol
Exact Mass478.08
IUPAC Name(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C20H22N4O4S3/c1-4-29-20-23-22-19(30-20)21-18(25)14(2)24(31(3,26)27)15-10-12-17(13-11-15)28-16-8-6-5-7-9-16/h5-14H,4H2,1-3H3,(H,21,22,25)/t14-/m0/s1
InChIKeyHYNFXTDNMSNYKE-AWEZNQCLSA-N
XLogP4.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
methyl 2-[[5-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133160253
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100561196
2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133167606
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125064150
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133184349
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 100545757) is (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1.
What is the InChIKey of (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is HYNFXTDNMSNYKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N4O4S3/c1-4-29-20-23-22-19(30-20)21-18(25)14(2)24(31(3,26)27)15-10-12-17(13-11-15)28-16-8-6-5-7-9-16/h5-14H,4H2,1-3H3,(H,21,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 478.62 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 100545757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).