cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide

C20H16BrN3O2S2 — CID 93126138

IUPACcis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)[C@H]2C[C@H]2c2ccccc2)s1)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O2S2/c21-14-8-6-13(7-9-14)17(25)11-27-20-24-23-19(28-20)22-18(26)16-10-15(16)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,22,23,26)/t15-,16-/m0/s1
InChIKeySJLRDMFEIJBVGD-HOTGVXAUSA-N
MW474.41 g/mol
LogP5.02
Rot. Bonds7

About cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 93126138) has the molecular formula C20H16BrN3O2S2 and a molecular weight of 474.41 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID93126138
Molecular FormulaC20H16BrN3O2S2
Molecular Weight474.41 g/mol
Exact Mass472.99
IUPAC Namecis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(CSc1nnc(NC(=O)[C@H]2C[C@H]2c2ccccc2)s1)c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN3O2S2/c21-14-8-6-13(7-9-14)17(25)11-27-20-24-23-19(28-20)22-18(26)16-10-15(16)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,22,23,26)/t15-,16-/m0/s1
InChIKeySJLRDMFEIJBVGD-HOTGVXAUSA-N
XLogP5.02
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
(2R)-N-[5-(3-phenoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 83289714
cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 11922985
2-(4-bromophenoxy)-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4699584
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
2-phenyl-N-[5-[4-[5-[(2-phenylcyclopropanecarbonyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 123729437
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
2-[[5-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30399584
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17308367
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 93126138) is cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide is O=C(CSc1nnc(NC(=O)[C@H]2C[C@H]2c2ccccc2)s1)c1ccc(Br)cc1.
What is the InChIKey of cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is SJLRDMFEIJBVGD-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H16BrN3O2S2/c21-14-8-6-13(7-9-14)17(25)11-27-20-24-23-19(28-20)22-18(26)16-10-15(16)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,22,23,26)/t15-,16-/m0/s1.
What are the key properties of cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 93126138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).