N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C18H16F2N4O3S2 — CID 2406386

IUPACN-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)s2)cc1
InChIInChI=1S/C18H16F2N4O3S2/c1-26-13-6-2-12(3-7-13)22-17-23-24-18(29-17)28-10-15(25)21-11-4-8-14(9-5-11)27-16(19)20/h2-9,16H,10H2,1H3,(H,21,25)(H,22,23)
InChIKeyBETPXFWVIVTCNV-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.62
Rot. Bonds9

About N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2406386) has the molecular formula C18H16F2N4O3S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2406386
Molecular FormulaC18H16F2N4O3S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)s2)cc1
InChIInChI=1S/C18H16F2N4O3S2/c1-26-13-6-2-12(3-7-13)22-17-23-24-18(29-17)28-10-15(25)21-11-4-8-14(9-5-11)27-16(19)20/h2-9,16H,10H2,1H3,(H,21,25)(H,22,23)
InChIKeyBETPXFWVIVTCNV-UHFFFAOYSA-N
XLogP4.62
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2406386) is N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)s2)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BETPXFWVIVTCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O3S2/c1-26-13-6-2-12(3-7-13)22-17-23-24-18(29-17)28-10-15(25)21-11-4-8-14(9-5-11)27-16(19)20/h2-9,16H,10H2,1H3,(H,21,25)(H,22,23).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 438.48 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2406386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).