(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide

C21H24N4O4S3 — CID 100763442

IUPAC(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C21H24N4O4S3/c1-4-18(25(32(3,27)28)16-11-8-12-17(13-16)29-2)19(26)22-20-23-24-21(31-20)30-14-15-9-6-5-7-10-15/h5-13,18H,4,14H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyJXGMHOHCRBMQDV-SFHVURJKSA-N
MW492.65 g/mol
LogP4.02
Rot. Bonds10

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

(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100763442) has the molecular formula C21H24N4O4S3 and a molecular weight of 492.65 g/mol. Its IUPAC name is (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100763442
Molecular FormulaC21H24N4O4S3
Molecular Weight492.65 g/mol
Exact Mass492.10
IUPAC Name(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C21H24N4O4S3/c1-4-18(25(32(3,27)28)16-11-8-12-17(13-16)29-2)19(26)22-20-23-24-21(31-20)30-14-15-9-6-5-7-10-15/h5-13,18H,4,14H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyJXGMHOHCRBMQDV-SFHVURJKSA-N
XLogP4.02
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.02
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125064150
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160406
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704
2-(3-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133224766
2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233
N-(2-bromophenyl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132672273
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 100560440
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 100763442) is (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide is CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is JXGMHOHCRBMQDV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O4S3/c1-4-18(25(32(3,27)28)16-11-8-12-17(13-16)29-2)19(26)22-20-23-24-21(31-20)30-14-15-9-6-5-7-10-15/h5-13,18H,4,14H2,1-3H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 492.65 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100763442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).