2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C18H16BrN3O2S2 — CID 42805624

IUPAC2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCCCOc2ccccc2)s1)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O2S2/c19-15-10-5-4-9-14(15)16(23)20-17-21-22-18(26-17)25-12-6-11-24-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,20,21,23)
InChIKeyLACIDLALZPWAKO-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.11
Rot. Bonds8

About 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 42805624) has the molecular formula C18H16BrN3O2S2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID42805624
Molecular FormulaC18H16BrN3O2S2
Molecular Weight450.38 g/mol
Exact Mass448.99
IUPAC Name2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCCCOc2ccccc2)s1)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O2S2/c19-15-10-5-4-9-14(15)16(23)20-17-21-22-18(26-17)25-12-6-11-24-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,20,21,23)
InChIKeyLACIDLALZPWAKO-UHFFFAOYSA-N
XLogP5.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 2179524
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 83289714
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
2-bromo-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3457858
2-bromo-N-[5-[(3,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805787
2-fluoro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319852
N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-propylsulfanylbenzamide
CID 17321823
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-[[5-[(2,5-dibromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114367954
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 42805624) is 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCCCOc2ccccc2)s1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is LACIDLALZPWAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S2/c19-15-10-5-4-9-14(15)16(23)20-17-21-22-18(26-17)25-12-6-11-24-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H,20,21,23).
What are the key properties of 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 450.38 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 42805624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).