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

C16H21ClN4OS2 — CID 18091282

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)NCc2ccccc2Cl)s1
InChIInChI=1S/C16H21ClN4OS2/c1-3-4-9-18-15-20-21-16(24-15)23-11(2)14(22)19-10-12-7-5-6-8-13(12)17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyBPEAAAGHWSUPCI-UHFFFAOYSA-N
MW384.96 g/mol
LogP4.20
Rot. Bonds9

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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 18091282) has the molecular formula C16H21ClN4OS2 and a molecular weight of 384.96 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID18091282
Molecular FormulaC16H21ClN4OS2
Molecular Weight384.96 g/mol
Exact Mass384.08
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESCCCCNc1nnc(SC(C)C(=O)NCc2ccccc2Cl)s1
InChIInChI=1S/C16H21ClN4OS2/c1-3-4-9-18-15-20-21-16(24-15)23-11(2)14(22)19-10-12-7-5-6-8-13(12)17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,20)(H,19,22)
InChIKeyBPEAAAGHWSUPCI-UHFFFAOYSA-N
XLogP4.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.96
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(2-chlorophenyl)methyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993494
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 18091281
N-(2-phenylpropyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51210035
(2S)-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 9101909
(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993456
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 16500144
N'-[(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8911593
(2R)-N-(2,5-dichlorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8910854
N-[(4-chlorophenyl)methyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24562919
N-benzyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18083275

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide (CID 18091282) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide is CCCCNc1nnc(SC(C)C(=O)NCc2ccccc2Cl)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is BPEAAAGHWSUPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4OS2/c1-3-4-9-18-15-20-21-16(24-15)23-11(2)14(22)19-10-12-7-5-6-8-13(12)17/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,20)(H,19,22).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 384.96 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 18091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).