N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C17H17N5O2S3 — CID 18561332

IUPACN-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)n1
InChIInChI=1S/C17H17N5O2S3/c1-11-9-25-15(18-11)20-14(24)10-26-17-22-21-16(27-17)19-13(23)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,18,20,24)(H,19,21,23)
InChIKeyJBMRBIRTYHOUJS-UHFFFAOYSA-N
MW419.56 g/mol
LogP3.61
Rot. Bonds8

About N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 18561332) has the molecular formula C17H17N5O2S3 and a molecular weight of 419.56 g/mol. Its IUPAC name is N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID18561332
Molecular FormulaC17H17N5O2S3
Molecular Weight419.56 g/mol
Exact Mass419.05
IUPAC NameN-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCc1csc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)n1
InChIInChI=1S/C17H17N5O2S3/c1-11-9-25-15(18-11)20-14(24)10-26-17-22-21-16(27-17)19-13(23)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,18,20,24)(H,19,21,23)
InChIKeyJBMRBIRTYHOUJS-UHFFFAOYSA-N
XLogP3.61
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
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-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191195
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9484056
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2294800
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-(4-methyl-1,3-thiazol-2-yl)-2-[[5-(thiophen-2-ylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43990835
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17449998
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 974241
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
N-[5-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 50802240
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 18561332) is N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is Cc1csc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)n1.
What is the InChIKey of N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is JBMRBIRTYHOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S3/c1-11-9-25-15(18-11)20-14(24)10-26-17-22-21-16(27-17)19-13(23)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,18,20,24)(H,19,21,23).
What are the key properties of N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 419.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 18561332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).