4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine

C20H21N3OS2 — CID 47944469

IUPAC4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine
SMILESCc1ccccc1C(Sc1nnc(N2CCOCC2)s1)c1ccccc1
InChIInChI=1S/C20H21N3OS2/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)25-20-22-21-19(26-20)23-11-13-24-14-12-23/h2-10,18H,11-14H2,1H3
InChIKeyCFTDZQVUTOYFMP-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.56
Rot. Bonds5

About 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine

4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine (PubChem CID 47944469) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine
PubChem CID47944469
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine
SMILESCc1ccccc1C(Sc1nnc(N2CCOCC2)s1)c1ccccc1
InChIInChI=1S/C20H21N3OS2/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)25-20-22-21-19(26-20)23-11-13-24-14-12-23/h2-10,18H,11-14H2,1H3
InChIKeyCFTDZQVUTOYFMP-UHFFFAOYSA-N
XLogP4.56
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine?
The IUPAC name of 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine (CID 47944469) is 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine.
What is the SMILES notation for 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine?
The canonical SMILES for 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine is Cc1ccccc1C(Sc1nnc(N2CCOCC2)s1)c1ccccc1.
What is the InChIKey of 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine?
The InChIKey is CFTDZQVUTOYFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)25-20-22-21-19(26-20)23-11-13-24-14-12-23/h2-10,18H,11-14H2,1H3.
What are the key properties of 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine?
4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine has a molecular weight of 383.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,3,4-thiadiazol-2-yl]morpholine is sourced from PubChem (CID 47944469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).