N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C17H23N5O2S2 — CID 24592985

IUPACN-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCCCNc1nnc(SCCC(=O)NC(=O)NCc2ccccc2)s1
InChIInChI=1S/C17H23N5O2S2/c1-2-3-10-18-16-21-22-17(26-16)25-11-9-14(23)20-15(24)19-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,18,21)(H2,19,20,23,24)
InChIKeyXGVULJRNKXFIRS-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.26
Rot. Bonds10

About N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 24592985) has the molecular formula C17H23N5O2S2 and a molecular weight of 393.54 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID24592985
Molecular FormulaC17H23N5O2S2
Molecular Weight393.54 g/mol
Exact Mass393.13
IUPAC NameN-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCCCNc1nnc(SCCC(=O)NC(=O)NCc2ccccc2)s1
InChIInChI=1S/C17H23N5O2S2/c1-2-3-10-18-16-21-22-17(26-16)25-11-9-14(23)20-15(24)19-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,18,21)(H2,19,20,23,24)
InChIKeyXGVULJRNKXFIRS-UHFFFAOYSA-N
XLogP3.26
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 25493457
3-[[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 25499126
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 9327607
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
CID 24595014
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2608166
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 2531393
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 18777830

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 24592985) is N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCCCNc1nnc(SCCC(=O)NC(=O)NCc2ccccc2)s1.
What is the InChIKey of N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is XGVULJRNKXFIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S2/c1-2-3-10-18-16-21-22-17(26-16)25-11-9-14(23)20-15(24)19-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,18,21)(H2,19,20,23,24).
What are the key properties of N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 393.54 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24592985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).