(2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine

C15H19N3S3 — CID 95630131

IUPAC(2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine
SMILESCSc1nnc(CN2CCS[C@H](C)[C@@H]2c2ccccc2)s1
InChIInChI=1S/C15H19N3S3/c1-11-14(12-6-4-3-5-7-12)18(8-9-20-11)10-13-16-17-15(19-2)21-13/h3-7,11,14H,8-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyQGBMGYWDAIRWGC-BXUZGUMPSA-N
MW337.54 g/mol
LogP3.94
Rot. Bonds4

About (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine

(2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine (PubChem CID 95630131) has the molecular formula C15H19N3S3 and a molecular weight of 337.54 g/mol. Its IUPAC name is (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine
PubChem CID95630131
Molecular FormulaC15H19N3S3
Molecular Weight337.54 g/mol
Exact Mass337.07
IUPAC Name(2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine
SMILESCSc1nnc(CN2CCS[C@H](C)[C@@H]2c2ccccc2)s1
InChIInChI=1S/C15H19N3S3/c1-11-14(12-6-4-3-5-7-12)18(8-9-20-11)10-13-16-17-15(19-2)21-13/h3-7,11,14H,8-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyQGBMGYWDAIRWGC-BXUZGUMPSA-N
XLogP3.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzyl-4-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperazine
CID 851621
2-(3-(4-Benzylpiperidin-1-yl)propylthio)-5-methyl-1,3,4-thiadiazole
CID 12045496
4-Benzyl-1-[2-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-ethyl]-piperidine
CID 44366275
1-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-phenylethyl)-4-piperidinamine
CID 56889639
(1S)-N,N-dimethyl-1-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]ethanamine
CID 126449172
2-cyclopropyl-5-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 146466524
2-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 146466842
2-cyclopropyl-5-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 157492267
2-[[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(4-fluorophenyl)methyl]-5-propan-2-yl-1,3,4-thiadiazole
CID 159479103
2-Butan-2-yl-5-[(4-fluorophenyl)-(3-methylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 170068718
1-(4-fluorophenyl)-N-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methylethanamine
CID 47075319
2-(1-(3-Fluorobenzyl)piperidin-4-yl)-5-methyl-1,3,4-thiadiazole
CID 49699843

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine?
The IUPAC name of (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine (CID 95630131) is (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine.
What is the SMILES notation for (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine?
The canonical SMILES for (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine is CSc1nnc(CN2CCS[C@H](C)[C@@H]2c2ccccc2)s1.
What is the InChIKey of (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine?
The InChIKey is QGBMGYWDAIRWGC-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H19N3S3/c1-11-14(12-6-4-3-5-7-12)18(8-9-20-11)10-13-16-17-15(19-2)21-13/h3-7,11,14H,8-10H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine?
(2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine has a molecular weight of 337.54 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenylthiomorpholine is sourced from PubChem (CID 95630131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).