1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C16H17N5OS2 — CID 7426655

IUPAC1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)N2N=CC[C@@H]2c2ccccc2)s1
InChIInChI=1S/C16H17N5OS2/c1-2-9-17-15-19-20-16(24-15)23-11-14(22)21-13(8-10-18-21)12-6-4-3-5-7-12/h2-7,10,13H,1,8-9,11H2,(H,17,19)/t13-/m1/s1
InChIKeyLKNBVDBKDYEMFW-CYBMUJFWSA-N
MW359.48 g/mol
LogP3.19
Rot. Bonds7

About 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7426655) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7426655
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)N2N=CC[C@@H]2c2ccccc2)s1
InChIInChI=1S/C16H17N5OS2/c1-2-9-17-15-19-20-16(24-15)23-11-14(22)21-13(8-10-18-21)12-6-4-3-5-7-12/h2-7,10,13H,1,8-9,11H2,(H,17,19)/t13-/m1/s1
InChIKeyLKNBVDBKDYEMFW-CYBMUJFWSA-N
XLogP3.19
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 2950909
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16517918
1-(2,3-dihydroindol-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798201
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798402
1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 25396881
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 16517916
N-naphthalen-1-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42014805
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798185
(2S)-N-cyclopropyl-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8603173
N-(1-adamantyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798116
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7426655) is 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C=CCNc1nnc(SCC(=O)N2N=CC[C@@H]2c2ccccc2)s1.
What is the InChIKey of 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is LKNBVDBKDYEMFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-2-9-17-15-19-20-16(24-15)23-11-14(22)21-13(8-10-18-21)12-6-4-3-5-7-12/h2-7,10,13H,1,8-9,11H2,(H,17,19)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 359.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7426655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).