N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide

C18H16ClN3O2S2 — CID 2228924

IUPACN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H16ClN3O2S2/c19-13-6-8-14(9-7-13)24-12-17-21-22-18(26-17)20-16(23)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,20,22,23)
InChIKeyXTFJNPXNXLXJSI-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.89
Rot. Bonds8

About N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide

N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide (PubChem CID 2228924) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
PubChem CID2228924
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC NameN-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIInChI=1S/C18H16ClN3O2S2/c19-13-6-8-14(9-7-13)24-12-17-21-22-18(26-17)20-16(23)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,20,22,23)
InChIKeyXTFJNPXNXLXJSI-UHFFFAOYSA-N
XLogP4.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide (CID 2228924) is N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
The InChIKey is XTFJNPXNXLXJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c19-13-6-8-14(9-7-13)24-12-17-21-22-18(26-17)20-16(23)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,20,22,23).
What are the key properties of N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide?
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide has a molecular weight of 405.93 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2228924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).