(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C15H17N5O2S3 — CID 2235339

IUPAC(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nnc(N)s3)sc2c1
InChIInChI=1S/C15H17N5O2S3/c1-3-10(24-15-20-19-13(16)25-15)12(21)18-14-17-9-6-5-8(22-4-2)7-11(9)23-14/h5-7,10H,3-4H2,1-2H3,(H2,16,19)(H,17,18,21)/t10-/m1/s1
InChIKeyCGXMPJFEKJVEOY-SNVBAGLBSA-N
MW395.54 g/mol
LogP3.64
Rot. Bonds7

About (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 2235339) has the molecular formula C15H17N5O2S3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID2235339
Molecular FormulaC15H17N5O2S3
Molecular Weight395.54 g/mol
Exact Mass395.05
IUPAC Name(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nnc(N)s3)sc2c1
InChIInChI=1S/C15H17N5O2S3/c1-3-10(24-15-20-19-13(16)25-15)12(21)18-14-17-9-6-5-8(22-4-2)7-11(9)23-14/h5-7,10H,3-4H2,1-2H3,(H2,16,19)(H,17,18,21)/t10-/m1/s1
InChIKeyCGXMPJFEKJVEOY-SNVBAGLBSA-N
XLogP3.64
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 18894702
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23772249
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2978758
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23830338
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23801465
(2S)-2-(carbamoylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 8883314
(2S)-2-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 119672163
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 17244734
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
(2S)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]butanamide
CID 1293447
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 2235339) is (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nnc(N)s3)sc2c1.
What is the InChIKey of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is CGXMPJFEKJVEOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N5O2S3/c1-3-10(24-15-20-19-13(16)25-15)12(21)18-14-17-9-6-5-8(22-4-2)7-11(9)23-14/h5-7,10H,3-4H2,1-2H3,(H2,16,19)(H,17,18,21)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 395.54 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 2235339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).