N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide

C14H14F2N4O2S2 — CID 18229970

IUPACN-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCCSc1nnc(NC(=O)CCNC(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C14H14F2N4O2S2/c1-2-23-14-20-19-13(24-14)18-11(21)5-6-17-12(22)9-4-3-8(15)7-10(9)16/h3-4,7H,2,5-6H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyJLRXZFFNYJCRBR-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.69
Rot. Bonds7

About N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide

N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 18229970) has the molecular formula C14H14F2N4O2S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID18229970
Molecular FormulaC14H14F2N4O2S2
Molecular Weight372.42 g/mol
Exact Mass372.05
IUPAC NameN-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
SMILESCCSc1nnc(NC(=O)CCNC(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C14H14F2N4O2S2/c1-2-23-14-20-19-13(24-14)18-11(21)5-6-17-12(22)9-4-3-8(15)7-10(9)16/h3-4,7H,2,5-6H2,1H3,(H,17,22)(H,18,19,21)
InChIKeyJLRXZFFNYJCRBR-UHFFFAOYSA-N
XLogP2.69
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,4-difluoro-N-[3-[[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 55818493
2,4-difluoro-N-[4-oxo-4-[[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]butyl]benzamide
CID 55535820
N-[3-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 42185868
2,4-difluoro-N-[3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 24597210
2,4-difluoro-N-[2-oxo-2-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]benzamide
CID 24668133
2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
CID 29370798
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 3409073
2,4-difluoro-N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]benzamide
CID 43039090
N-[3-(4,5-dihydro-1,3-thiazol-2-ylamino)-3-oxopropyl]-2,4-difluorobenzamide
CID 46559091
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 100754154
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide (CID 18229970) is N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide is CCSc1nnc(NC(=O)CCNC(=O)c2ccc(F)cc2F)s1.
What is the InChIKey of N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is JLRXZFFNYJCRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O2S2/c1-2-23-14-20-19-13(24-14)18-11(21)5-6-17-12(22)9-4-3-8(15)7-10(9)16/h3-4,7H,2,5-6H2,1H3,(H,17,22)(H,18,19,21).
What are the key properties of N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 372.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 18229970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).