(3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine

C18H22N6O2S — CID 124882317

IUPAC(3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine
SMILESCOCCc1nsc(N2CCOC[C@@H]2c2ncn(Cc3ccccc3)n2)n1
InChIInChI=1S/C18H22N6O2S/c1-25-9-7-16-20-18(27-22-16)24-8-10-26-12-15(24)17-19-13-23(21-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m1/s1
InChIKeyRVFVDONWCUGKQN-OAHLLOKOSA-N
MW386.48 g/mol
LogP1.94
Rot. Bonds7

About (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine

(3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine (PubChem CID 124882317) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine
PubChem CID124882317
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name(3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine
SMILESCOCCc1nsc(N2CCOC[C@@H]2c2ncn(Cc3ccccc3)n2)n1
InChIInChI=1S/C18H22N6O2S/c1-25-9-7-16-20-18(27-22-16)24-8-10-26-12-15(24)17-19-13-23(21-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m1/s1
InChIKeyRVFVDONWCUGKQN-OAHLLOKOSA-N
XLogP1.94
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The IUPAC name of (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine (CID 124882317) is (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine.
What is the SMILES notation for (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The canonical SMILES for (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine is COCCc1nsc(N2CCOC[C@@H]2c2ncn(Cc3ccccc3)n2)n1.
What is the InChIKey of (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine?
The InChIKey is RVFVDONWCUGKQN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-25-9-7-16-20-18(27-22-16)24-8-10-26-12-15(24)17-19-13-23(21-17)11-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t15-/m1/s1.
What are the key properties of (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine?
(3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine has a molecular weight of 386.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzyl-1,2,4-triazol-3-yl)-4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]morpholine is sourced from PubChem (CID 124882317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).