2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide

C22H29F2NO3S — CID 8513878

IUPAC2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
SMILESCOc1cc(CCNC(=O)CSC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H29F2NO3S/c1-27-19-9-14(2-3-18(19)28-21(23)24)4-5-25-20(26)13-29-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-3,9,15-17,21H,4-8,10-13H2,1H3,(H,25,26)
InChIKeyWLIRMZZKXRCFBT-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.66
Rot. Bonds9

About 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide

2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide (PubChem CID 8513878) has the molecular formula C22H29F2NO3S and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
PubChem CID8513878
Molecular FormulaC22H29F2NO3S
Molecular Weight425.54 g/mol
Exact Mass425.18
IUPAC Name2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
SMILESCOc1cc(CCNC(=O)CSC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H29F2NO3S/c1-27-19-9-14(2-3-18(19)28-21(23)24)4-5-25-20(26)13-29-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-3,9,15-17,21H,4-8,10-13H2,1H3,(H,25,26)
InChIKeyWLIRMZZKXRCFBT-UHFFFAOYSA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
2-(cyclopropylmethylamino)-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]acetamide;hydrochloride
CID 119767848
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 51434857
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 31788051
N-[4-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438041
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 24549061
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17490972
2-(4-acetylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 17424738
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199439
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3,4-trimethoxybenzamide
CID 9482367
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-methoxy-4-methylbenzamide
CID 8528927

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide?
The IUPAC name of 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide (CID 8513878) is 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide is COc1cc(CCNC(=O)CSC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F.
What is the InChIKey of 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide?
The InChIKey is WLIRMZZKXRCFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO3S/c1-27-19-9-14(2-3-18(19)28-21(23)24)4-5-25-20(26)13-29-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-3,9,15-17,21H,4-8,10-13H2,1H3,(H,25,26).
What are the key properties of 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide?
2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide has a molecular weight of 425.54 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide is sourced from PubChem (CID 8513878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).