(2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide

C23H23N5OS — CID 92627254

IUPAC(2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n([C@@H](C)C(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)n1
InChIInChI=1S/C23H23N5OS/c1-15-14-16(2)28(27-15)17(3)21(29)24-23-26-25-22(30-23)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,17,20H,1-3H3,(H,24,26,29)/t17-/m0/s1
InChIKeyJQXJRMKNKUXGHV-KRWDZBQOSA-N
MW417.54 g/mol
LogP4.73
Rot. Bonds6

About (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide

(2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 92627254) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID92627254
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name(2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n([C@@H](C)C(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)n1
InChIInChI=1S/C23H23N5OS/c1-15-14-16(2)28(27-15)17(3)21(29)24-23-26-25-22(30-23)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,17,20H,1-3H3,(H,24,26,29)/t17-/m0/s1
InChIKeyJQXJRMKNKUXGHV-KRWDZBQOSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 47406603
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CID 111472022
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
CID 71946256
N-(2-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide;dihydrochloride
CID 119422814
2-(3,5-dimethylpyrazol-1-yl)-N-hydroxypropanamide
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(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 95980716
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CID 2895646
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-(2-methyl-4-pyridinyl)propanamide
CID 95623384
N-[2-(benzenesulfinyl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 56787038
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 93242371
(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[(2R)-2-(2-methoxyphenoxy)propyl]propanamide
CID 96567828
(2R)-N-[5-[(dimethylamino)methyl]-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
CID 92627239

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide (CID 92627254) is (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n([C@@H](C)C(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)n1.
What is the InChIKey of (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is JQXJRMKNKUXGHV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-14-16(2)28(27-15)17(3)21(29)24-23-26-25-22(30-23)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,17,20H,1-3H3,(H,24,26,29)/t17-/m0/s1.
What are the key properties of (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
(2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 417.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-2-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 92627254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).