N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H31N7O2S — CID 55847040

IUPACN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1
InChIInChI=1S/C22H31N7O2S/c1-22(2,3)17-13-18(27(4)26-17)23-19(30)15-32-21-25-24-20(28-10-6-5-7-11-28)29(21)14-16-9-8-12-31-16/h8-9,12-13H,5-7,10-11,14-15H2,1-4H3,(H,23,30)
InChIKeyFQBASTURXSRTRF-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.67
Rot. Bonds7

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55847040) has the molecular formula C22H31N7O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55847040
Molecular FormulaC22H31N7O2S
Molecular Weight457.60 g/mol
Exact Mass457.23
IUPAC NameN-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1nc(C(C)(C)C)cc1NC(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1
InChIInChI=1S/C22H31N7O2S/c1-22(2,3)17-13-18(27(4)26-17)23-19(30)15-32-21-25-24-20(28-10-6-5-7-11-28)29(21)14-16-9-8-12-31-16/h8-9,12-13H,5-7,10-11,14-15H2,1-4H3,(H,23,30)
InChIKeyFQBASTURXSRTRF-UHFFFAOYSA-N
XLogP3.67
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16586726
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16586680
N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586882
N-(2,5-dimethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42469345
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16586706
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42335146
N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586716
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16961469
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 17435827
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 56519985
N-(9H-fluoren-9-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42470475
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42470278

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55847040) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1nc(C(C)(C)C)cc1NC(=O)CSc1nnc(N2CCCCC2)n1Cc1ccco1.
What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FQBASTURXSRTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2S/c1-22(2,3)17-13-18(27(4)26-17)23-19(30)15-32-21-25-24-20(28-10-6-5-7-11-28)29(21)14-16-9-8-12-31-16/h8-9,12-13H,5-7,10-11,14-15H2,1-4H3,(H,23,30).
What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.60 g/mol, XLogP of 3.67, 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-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55847040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).