2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide

C17H20FN3OS3 — CID 16601947

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
SMILESCCCCSc1nnc(SC(C(=O)NC2CC2)c2ccc(F)cc2)s1
InChIInChI=1S/C17H20FN3OS3/c1-2-3-10-23-16-20-21-17(25-16)24-14(15(22)19-13-8-9-13)11-4-6-12(18)7-5-11/h4-7,13-14H,2-3,8-10H2,1H3,(H,19,22)
InChIKeySMCGEJKWCVSQLH-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.68
Rot. Bonds9

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide (PubChem CID 16601947) has the molecular formula C17H20FN3OS3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
PubChem CID16601947
Molecular FormulaC17H20FN3OS3
Molecular Weight397.57 g/mol
Exact Mass397.08
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide
SMILESCCCCSc1nnc(SC(C(=O)NC2CC2)c2ccc(F)cc2)s1
InChIInChI=1S/C17H20FN3OS3/c1-2-3-10-23-16-20-21-17(25-16)24-14(15(22)19-13-8-9-13)11-4-6-12(18)7-5-11/h4-7,13-14H,2-3,8-10H2,1H3,(H,19,22)
InChIKeySMCGEJKWCVSQLH-UHFFFAOYSA-N
XLogP4.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
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-cyclopropyl-2-(4-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41398608
N-cyclopropyl-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 16589423
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43030011
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cycloheptylpropanamide
CID 8939009
N-cyclopropyl-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 17468752
(2S)-N-cyclopropyl-2-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 40790129
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8938893
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclooctylacetamide
CID 55375715
N-cyclopropyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-fluorophenyl)acetamide
CID 17443709
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55375605
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8938995
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639725

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide (CID 16601947) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide is CCCCSc1nnc(SC(C(=O)NC2CC2)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
The InChIKey is SMCGEJKWCVSQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS3/c1-2-3-10-23-16-20-21-17(25-16)24-14(15(22)19-13-8-9-13)11-4-6-12(18)7-5-11/h4-7,13-14H,2-3,8-10H2,1H3,(H,19,22).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide has a molecular weight of 397.57 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopropyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16601947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).