2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C15H16ClF3N4OS2 — CID 2553208

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H16ClF3N4OS2/c1-2-3-6-20-13-22-23-14(26-13)25-8-12(24)21-9-4-5-11(16)10(7-9)15(17,18)19/h4-5,7H,2-3,6,8H2,1H3,(H,20,22)(H,21,24)
InChIKeyQYOJPNDDTUNHQX-UHFFFAOYSA-N
MW424.90 g/mol
LogP5.15
Rot. Bonds8

About 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2553208) has the molecular formula C15H16ClF3N4OS2 and a molecular weight of 424.90 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID2553208
Molecular FormulaC15H16ClF3N4OS2
Molecular Weight424.90 g/mol
Exact Mass424.04
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H16ClF3N4OS2/c1-2-3-6-20-13-22-23-14(26-13)25-8-12(24)21-9-4-5-11(16)10(7-9)15(17,18)19/h4-5,7H,2-3,6,8H2,1H3,(H,20,22)(H,21,24)
InChIKeyQYOJPNDDTUNHQX-UHFFFAOYSA-N
XLogP5.15
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.90
LogP ≤ 55.15
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

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517876
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 4855656
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16500061
4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 9105285
(2R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 26207283
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 4034707
N-(4-propan-2-ylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8909930
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 27987112
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910792
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 18777830
N-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 1462674
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 2553208) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is CCCCNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QYOJPNDDTUNHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4OS2/c1-2-3-6-20-13-22-23-14(26-13)25-8-12(24)21-9-4-5-11(16)10(7-9)15(17,18)19/h4-5,7H,2-3,6,8H2,1H3,(H,20,22)(H,21,24).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 424.90 g/mol, XLogP of 5.15, 8 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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2553208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).