N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide

C17H20FN7O3S3 — CID 73329620

IUPACN-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
SMILESCCSc1nnc(NC(=O)CSC2NC(=O)C(NC(=O)c3ccc(F)cc3)C(N)N2)s1
InChIInChI=1S/C17H20FN7O3S3/c1-2-29-17-25-24-16(31-17)20-10(26)7-30-15-22-12(19)11(14(28)23-15)21-13(27)8-3-5-9(18)6-4-8/h3-6,11-12,15,22H,2,7,19H2,1H3,(H,21,27)(H,23,28)(H,20,24,26)
InChIKeyLFYGSVVWGQWHRQ-UHFFFAOYSA-N
MW485.59 g/mol
LogP0.55
Rot. Bonds8

About N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide

N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide (PubChem CID 73329620) has the molecular formula C17H20FN7O3S3 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
PubChem CID73329620
Molecular FormulaC17H20FN7O3S3
Molecular Weight485.59 g/mol
Exact Mass485.08
IUPAC NameN-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide
SMILESCCSc1nnc(NC(=O)CSC2NC(=O)C(NC(=O)c3ccc(F)cc3)C(N)N2)s1
InChIInChI=1S/C17H20FN7O3S3/c1-2-29-17-25-24-16(31-17)20-10(26)7-30-15-22-12(19)11(14(28)23-15)21-13(27)8-3-5-9(18)6-4-8/h3-6,11-12,15,22H,2,7,19H2,1H3,(H,21,27)(H,23,28)(H,20,24,26)
InChIKeyLFYGSVVWGQWHRQ-UHFFFAOYSA-N
XLogP0.55
TPSA151.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-ethoxybenzamide
CID 73329740
2-[[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78262534
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-methylbenzamide
CID 73329711
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7737844
N-[5-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 20939439
4-fluoro-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4639958
3-bromo-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 23857070
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 100754154
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-propylcyclohexyl)benzamide
CID 3249153
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide (CID 73329620) is N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide is CCSc1nnc(NC(=O)CSC2NC(=O)C(NC(=O)c3ccc(F)cc3)C(N)N2)s1.
What is the InChIKey of N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
The InChIKey is LFYGSVVWGQWHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7O3S3/c1-2-29-17-25-24-16(31-17)20-10(26)7-30-15-22-12(19)11(14(28)23-15)21-13(27)8-3-5-9(18)6-4-8/h3-6,11-12,15,22H,2,7,19H2,1H3,(H,21,27)(H,23,28)(H,20,24,26).
What are the key properties of N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide?
N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide has a molecular weight of 485.59 g/mol, XLogP of 0.55, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 73329620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).