(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C14H17BrN4O2S2 — CID 30119042

IUPAC(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOCCNc1nnc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C14H17BrN4O2S2/c1-9(12(20)17-11-5-3-10(15)4-6-11)22-14-19-18-13(23-14)16-7-8-21-2/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,20)/t9-/m1/s1
InChIKeyXHCOZZUVOFUZEU-SECBINFHSA-N
MW417.35 g/mol
LogP3.48
Rot. Bonds8

About (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 30119042) has the molecular formula C14H17BrN4O2S2 and a molecular weight of 417.35 g/mol. Its IUPAC name is (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID30119042
Molecular FormulaC14H17BrN4O2S2
Molecular Weight417.35 g/mol
Exact Mass416.00
IUPAC Name(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCOCCNc1nnc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)s1
InChIInChI=1S/C14H17BrN4O2S2/c1-9(12(20)17-11-5-3-10(15)4-6-11)22-14-19-18-13(23-14)16-7-8-21-2/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,20)/t9-/m1/s1
InChIKeyXHCOZZUVOFUZEU-SECBINFHSA-N
XLogP3.48
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
4-[[(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]amino]benzamide
CID 7485197
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7969447
N-(3,5-dichlorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42975441
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 7275160
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
(2S)-N-(3-cyanophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7485182
N-tert-butyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46672263
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 40613293
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 30119042) is (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COCCNc1nnc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)s1.
What is the InChIKey of (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is XHCOZZUVOFUZEU-SECBINFHSA-N. The full InChI is InChI=1S/C14H17BrN4O2S2/c1-9(12(20)17-11-5-3-10(15)4-6-11)22-14-19-18-13(23-14)16-7-8-21-2/h3-6,9H,7-8H2,1-2H3,(H,16,18)(H,17,20)/t9-/m1/s1.
What are the key properties of (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 417.35 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 30119042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).