(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C14H17N3OS3 — CID 100504993

IUPAC(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@@H](C)SCc2ccccc2)s1
InChIInChI=1S/C14H17N3OS3/c1-3-19-14-17-16-13(21-14)15-12(18)10(2)20-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16,18)/t10-/m1/s1
InChIKeyDPMPEYMHORGBSY-SNVBAGLBSA-N
MW339.51 g/mol
LogP3.91
Rot. Bonds7

About (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100504993) has the molecular formula C14H17N3OS3 and a molecular weight of 339.51 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100504993
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC Name(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@@H](C)SCc2ccccc2)s1
InChIInChI=1S/C14H17N3OS3/c1-3-19-14-17-16-13(21-14)15-12(18)10(2)20-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16,18)/t10-/m1/s1
InChIKeyDPMPEYMHORGBSY-SNVBAGLBSA-N
XLogP3.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9397243
2-benzylsulfanyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 47144634
benzyl N-[(2S,3R)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 2479272
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
N-[(2S,3S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 8927054
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 75855263
benzyl N-[1-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 19098297
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
(2R)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-phenylbutanamide
CID 26205265
2-chloro-N-[1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 4964166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100504993) is (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)[C@@H](C)SCc2ccccc2)s1.
What is the InChIKey of (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is DPMPEYMHORGBSY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-3-19-14-17-16-13(21-14)15-12(18)10(2)20-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,15,16,18)/t10-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 339.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100504993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).