N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide

C19H25N7O2S — CID 55845969

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)Nc2cc(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C19H25N7O2S/c1-19(2,3)15-10-16(25(4)22-15)20-17(27)12-29-18-21-23-24-26(18)11-13-6-8-14(28-5)9-7-13/h6-10H,11-12H2,1-5H3,(H,20,27)
InChIKeyQRDLDUFHWTULRC-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.49
Rot. Bonds7

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 55845969) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID55845969
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)Nc2cc(C(C)(C)C)nn2C)cc1
InChIInChI=1S/C19H25N7O2S/c1-19(2,3)15-10-16(25(4)22-15)20-17(27)12-29-18-21-23-24-26(18)11-13-6-8-14(28-5)9-7-13/h6-10H,11-12H2,1-5H3,(H,20,27)
InChIKeyQRDLDUFHWTULRC-UHFFFAOYSA-N
XLogP2.49
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 55432169
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24519850
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 27135863
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 55540614
4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 26387767
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 26387761
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 46672088
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2125863

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide (CID 55845969) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide is COc1ccc(Cn2nnnc2SCC(=O)Nc2cc(C(C)(C)C)nn2C)cc1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is QRDLDUFHWTULRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-19(2,3)15-10-16(25(4)22-15)20-17(27)12-29-18-21-23-24-26(18)11-13-6-8-14(28-5)9-7-13/h6-10H,11-12H2,1-5H3,(H,20,27).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 415.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 55845969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).