N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22N4O3S — CID 55514058

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NCC2COc3ccccc3C2)cc1
InChIInChI=1S/C21H22N4O3S/c1-27-18-8-6-17(7-9-18)25-14-23-24-21(25)29-13-20(26)22-11-15-10-16-4-2-3-5-19(16)28-12-15/h2-9,14-15H,10-13H2,1H3,(H,22,26)
InChIKeyYPVVMSRNHNIGNP-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.74
Rot. Bonds7

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55514058) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID55514058
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2cnnc2SCC(=O)NCC2COc3ccccc3C2)cc1
InChIInChI=1S/C21H22N4O3S/c1-27-18-8-6-17(7-9-18)25-14-23-24-21(25)29-13-20(26)22-11-15-10-16-4-2-3-5-19(16)28-12-15/h2-9,14-15H,10-13H2,1H3,(H,22,26)
InChIKeyYPVVMSRNHNIGNP-UHFFFAOYSA-N
XLogP2.74
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34832601
N-[2-(diethylamino)-2-phenylethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46543061
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55394955
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(oxolan-2-yl)ethyl]acetamide
CID 55571319
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717685
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 94142976
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55663155
N-[2-(4-methoxyphenyl)ethyl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31922303
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 46582192
N-(4-cyclopentyloxyphenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55564555
2-(4-cyanophenyl)sulfanyl-N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]acetamide
CID 95160669

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55514058) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2cnnc2SCC(=O)NCC2COc3ccccc3C2)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YPVVMSRNHNIGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-27-18-8-6-17(7-9-18)25-14-23-24-21(25)29-13-20(26)22-11-15-10-16-4-2-3-5-19(16)28-12-15/h2-9,14-15H,10-13H2,1H3,(H,22,26).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55514058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).