N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide

C22H28N6O3S2 — CID 43027916

IUPACN-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
SMILESCc1c(NC(=O)C(C)Sc2nnc(NC(=O)CCC(C)C)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H28N6O3S2/c1-13(2)11-12-17(29)23-21-25-26-22(33-21)32-15(4)19(30)24-18-14(3)27(5)28(20(18)31)16-9-7-6-8-10-16/h6-10,13,15H,11-12H2,1-5H3,(H,24,30)(H,23,25,29)
InChIKeySWMZVHDQDVFNIL-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.83
Rot. Bonds9

About N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide

N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide (PubChem CID 43027916) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
PubChem CID43027916
Molecular FormulaC22H28N6O3S2
Molecular Weight488.64 g/mol
Exact Mass488.17
IUPAC NameN-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
SMILESCc1c(NC(=O)C(C)Sc2nnc(NC(=O)CCC(C)C)s2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H28N6O3S2/c1-13(2)11-12-17(29)23-21-25-26-22(33-21)32-15(4)19(30)24-18-14(3)27(5)28(20(18)31)16-9-7-6-8-10-16/h6-10,13,15H,11-12H2,1-5H3,(H,24,30)(H,23,25,29)
InChIKeySWMZVHDQDVFNIL-UHFFFAOYSA-N
XLogP3.83
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 23826470
N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 51135422
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 41095294
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55482768
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 8813082
N-[4-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097974
2-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 2899652
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 2460589
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 985820
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16514150
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 7654865

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
The IUPAC name of N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide (CID 43027916) is N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide is Cc1c(NC(=O)C(C)Sc2nnc(NC(=O)CCC(C)C)s2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
The InChIKey is SWMZVHDQDVFNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-13(2)11-12-17(29)23-21-25-26-22(33-21)32-15(4)19(30)24-18-14(3)27(5)28(20(18)31)16-9-7-6-8-10-16/h6-10,13,15H,11-12H2,1-5H3,(H,24,30)(H,23,25,29).
What are the key properties of N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide?
N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide has a molecular weight of 488.64 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylpentanamide is sourced from PubChem (CID 43027916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).