N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

C18H22N6O2S — CID 41493019

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnnn1Cc1ccco1
InChIInChI=1S/C18H22N6O2S/c1-22(2)15-8-6-14(7-9-15)11-23(3)17(25)13-27-18-19-20-21-24(18)12-16-5-4-10-26-16/h4-10H,11-13H2,1-3H3
InChIKeyYCYBEUHJNQWYAB-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.13
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (PubChem CID 41493019) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
PubChem CID41493019
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnnn1Cc1ccco1
InChIInChI=1S/C18H22N6O2S/c1-22(2)15-8-6-14(7-9-15)11-23(3)17(25)13-27-18-19-20-21-24(18)12-16-5-4-10-26-16/h4-10H,11-13H2,1-3H3
InChIKeyYCYBEUHJNQWYAB-UHFFFAOYSA-N
XLogP2.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42141395
N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 34587687
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140830
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8806998
N-(furan-2-ylmethyl)-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 30552387
5-(2-chloroprop-2-enylsulfanyl)-1-(furan-2-ylmethyl)tetrazole
CID 47138145
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
N-[(4-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46693965
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)acetamide
CID 16571741
butyl 2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47138505
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 18140848
N-cyclopropyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 47138151

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (CID 41493019) is N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is CN(Cc1ccc(N(C)C)cc1)C(=O)CSc1nnnn1Cc1ccco1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The InChIKey is YCYBEUHJNQWYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-22(2)15-8-6-14(7-9-15)11-23(3)17(25)13-27-18-19-20-21-24(18)12-16-5-4-10-26-16/h4-10H,11-13H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 386.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 41493019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).