N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C14H17F2N5O3S — CID 8594529

IUPACN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1cc(CCNC(=O)CSc2nnnn2C)ccc1OC(F)F
InChIInChI=1S/C14H17F2N5O3S/c1-21-14(18-19-20-21)25-8-12(22)17-6-5-9-3-4-10(24-13(15)16)11(7-9)23-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,17,22)
InChIKeyXPKOYUWGIUVSKX-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.27
Rot. Bonds9

About N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 8594529) has the molecular formula C14H17F2N5O3S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID8594529
Molecular FormulaC14H17F2N5O3S
Molecular Weight373.39 g/mol
Exact Mass373.10
IUPAC NameN-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1cc(CCNC(=O)CSc2nnnn2C)ccc1OC(F)F
InChIInChI=1S/C14H17F2N5O3S/c1-21-14(18-19-20-21)25-8-12(22)17-6-5-9-3-4-10(24-13(15)16)11(7-9)23-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,17,22)
InChIKeyXPKOYUWGIUVSKX-UHFFFAOYSA-N
XLogP1.27
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 8594529) is N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is COc1cc(CCNC(=O)CSc2nnnn2C)ccc1OC(F)F.
What is the InChIKey of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is XPKOYUWGIUVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O3S/c1-21-14(18-19-20-21)25-8-12(22)17-6-5-9-3-4-10(24-13(15)16)11(7-9)23-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,17,22).
What are the key properties of N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 373.39 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 8594529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).