N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C17H21N5OS — CID 133358499

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(NCc2c(C)nn(-c3ccccc3)c2C)n1
InChIInChI=1S/C17H21N5OS/c1-12-15(11-18-17-19-16(21-24-17)9-10-23-3)13(2)22(20-12)14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,18,19,21)
InChIKeyPUJUPYKSGIAPPP-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.14
Rot. Bonds7

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 133358499) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID133358499
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(NCc2c(C)nn(-c3ccccc3)c2C)n1
InChIInChI=1S/C17H21N5OS/c1-12-15(11-18-17-19-16(21-24-17)9-10-23-3)13(2)22(20-12)14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,18,19,21)
InChIKeyPUJUPYKSGIAPPP-UHFFFAOYSA-N
XLogP3.14
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methoxyethoxy)methanamine
CID 82714639
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-phenyl-1,3,4-thiadiazol-2-amine
CID 112840242
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
3-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133335113
3-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133352107
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 19324828
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 8531478
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 43406566
5-tert-butyl-3-(2-methoxyethyl)-1-phenyl-1,2,4-triazole
CID 138006137
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]hexan-1-amine
CID 43406597
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxy-4-methylbenzamide
CID 8531518
2-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024355

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 133358499) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCc1nsc(NCc2c(C)nn(-c3ccccc3)c2C)n1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PUJUPYKSGIAPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-12-15(11-18-17-19-16(21-24-17)9-10-23-3)13(2)22(20-12)14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,18,19,21).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 343.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133358499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).