N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine

C22H23N5OS — CID 167920161

IUPACN-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(c1ccccc1)c1nnc(NCc2cn[nH]c2-c2cccc(OC)c2)s1
InChIInChI=1S/C22H23N5OS/c1-3-19(15-8-5-4-6-9-15)21-26-27-22(29-21)23-13-17-14-24-25-20(17)16-10-7-11-18(12-16)28-2/h4-12,14,19H,3,13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyWNLGWIGBBHOGGF-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.09
Rot. Bonds8

About N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine

N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 167920161) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID167920161
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(c1ccccc1)c1nnc(NCc2cn[nH]c2-c2cccc(OC)c2)s1
InChIInChI=1S/C22H23N5OS/c1-3-19(15-8-5-4-6-9-15)21-26-27-22(29-21)23-13-17-14-24-25-20(17)16-10-7-11-18(12-16)28-2/h4-12,14,19H,3,13H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyWNLGWIGBBHOGGF-UHFFFAOYSA-N
XLogP5.09
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
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1-[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
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N-[[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
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2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 52910245
5-(4-methoxyphenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
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5-(3-methoxyphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]-1H-pyrazole-4-carboxamide
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2-[[5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl-methylamino]-1-phenylethanol
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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine (CID 167920161) is N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine is CCC(c1ccccc1)c1nnc(NCc2cn[nH]c2-c2cccc(OC)c2)s1.
What is the InChIKey of N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WNLGWIGBBHOGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-3-19(15-8-5-4-6-9-15)21-26-27-22(29-21)23-13-17-14-24-25-20(17)16-10-7-11-18(12-16)28-2/h4-12,14,19H,3,13H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine?
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 405.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 167920161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).