N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C23H28N6O3S — CID 25408937

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C23H28N6O3S/c1-27(2)18-7-5-17(6-8-18)14-28(15-21-4-3-13-32-21)22(31)16-33-23-24-25-26-29(23)19-9-11-20(30)12-10-19/h5-12,21,30H,3-4,13-16H2,1-2H3/t21-/m1/s1
InChIKeySMXUSGKMQKMGBA-OAQYLSRUSA-N
MW468.58 g/mol
LogP2.73
Rot. Bonds9

About N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25408937) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID25408937
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1
InChIInChI=1S/C23H28N6O3S/c1-27(2)18-7-5-17(6-8-18)14-28(15-21-4-3-13-32-21)22(31)16-33-23-24-25-26-29(23)19-9-11-20(30)12-10-19/h5-12,21,30H,3-4,13-16H2,1-2H3/t21-/m1/s1
InChIKeySMXUSGKMQKMGBA-OAQYLSRUSA-N
XLogP2.73
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25394447
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
N-[[4-(dimethylamino)phenyl]methyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 17438609
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202301
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202300
N-[[4-(dimethylamino)phenyl]methyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25408723
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25408431
N,N-dibutyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793085
(3R)-N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylbutanamide
CID 9153527
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 55445899
2-(2-chloroanilino)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 55437830
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25408937) is N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is SMXUSGKMQKMGBA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-27(2)18-7-5-17(6-8-18)14-28(15-21-4-3-13-32-21)22(31)16-33-23-24-25-26-29(23)19-9-11-20(30)12-10-19/h5-12,21,30H,3-4,13-16H2,1-2H3/t21-/m1/s1.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 468.58 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25408937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).