(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C16H20Cl2N4O3S3 — CID 100563373

IUPAC(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1
InChIInChI=1S/C16H20Cl2N4O3S3/c1-4-8-26-16-21-20-15(27-16)19-14(23)12(5-2)22(28(3,24)25)13-9-10(17)6-7-11(13)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,20,23)/t12-/m0/s1
InChIKeyDUPQZTIGRBSVPK-LBPRGKRZSA-N
MW483.47 g/mol
LogP4.53
Rot. Bonds9

About (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 100563373) has the molecular formula C16H20Cl2N4O3S3 and a molecular weight of 483.47 g/mol. Its IUPAC name is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID100563373
Molecular FormulaC16H20Cl2N4O3S3
Molecular Weight483.47 g/mol
Exact Mass482.01
IUPAC Name(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1
InChIInChI=1S/C16H20Cl2N4O3S3/c1-4-8-26-16-21-20-15(27-16)19-14(23)12(5-2)22(28(3,24)25)13-9-10(17)6-7-11(13)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,20,23)/t12-/m0/s1
InChIKeyDUPQZTIGRBSVPK-LBPRGKRZSA-N
XLogP4.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265131
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132672791
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100753810
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219250
2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133167606
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 100750819
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
(2S)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100674278
2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160406
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 100563373) is (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1.
What is the InChIKey of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is DUPQZTIGRBSVPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20Cl2N4O3S3/c1-4-8-26-16-21-20-15(27-16)19-14(23)12(5-2)22(28(3,24)25)13-9-10(17)6-7-11(13)18/h6-7,9,12H,4-5,8H2,1-3H3,(H,19,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 483.47 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 100563373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).