N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H15BrFN5O2S2 — CID 24519660

IUPACN-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrFN5O2S2/c19-12-3-7-14(8-4-12)22-16(27)23-15(26)10-28-18-25-24-17(29-18)21-9-11-1-5-13(20)6-2-11/h1-8H,9-10H2,(H,21,24)(H2,22,23,26,27)
InChIKeyKUGCQMVLZOAACR-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.49
Rot. Bonds7

About N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 24519660) has the molecular formula C18H15BrFN5O2S2 and a molecular weight of 496.39 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID24519660
Molecular FormulaC18H15BrFN5O2S2
Molecular Weight496.39 g/mol
Exact Mass494.98
IUPAC NameN-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H15BrFN5O2S2/c19-12-3-7-14(8-4-12)22-16(27)23-15(26)10-28-18-25-24-17(29-18)21-9-11-1-5-13(20)6-2-11/h1-8H,9-10H2,(H,21,24)(H2,22,23,26,27)
InChIKeyKUGCQMVLZOAACR-UHFFFAOYSA-N
XLogP4.49
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
2-(4-bromophenyl)sulfanyl-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16549507
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067497
N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067731
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 866406
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
2-(4-fluorophenyl)-N-[5-[2-(hydroxyamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 42478434
1-(5-ethylthiophen-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24519663
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 4853418
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 35453237

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 24519660) is N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NCc2ccc(F)cc2)s1)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KUGCQMVLZOAACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O2S2/c19-12-3-7-14(8-4-12)22-16(27)23-15(26)10-28-18-25-24-17(29-18)21-9-11-1-5-13(20)6-2-11/h1-8H,9-10H2,(H,21,24)(H2,22,23,26,27).
What are the key properties of N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 496.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 24519660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).