(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine

C20H27ClN4OS — CID 168679129

IUPAC(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine
SMILESCc1nnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C20H27ClN4OS/c1-14-12-25(19(13-26-14)11-16-3-5-17(21)6-4-16)18-7-9-24(10-8-18)20-23-22-15(2)27-20/h3-6,14,18-19H,7-13H2,1-2H3/t14-,19-/m0/s1
InChIKeyMTLPUSZECLGJRM-LIRRHRJNSA-N
MW406.98 g/mol
LogP3.80
Rot. Bonds4

About (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine

(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine (PubChem CID 168679129) has the molecular formula C20H27ClN4OS and a molecular weight of 406.98 g/mol. Its IUPAC name is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine.

Molecular Properties

Compound Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine
PubChem CID168679129
Molecular FormulaC20H27ClN4OS
Molecular Weight406.98 g/mol
Exact Mass406.16
IUPAC Name(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine
SMILESCc1nnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C20H27ClN4OS/c1-14-12-25(19(13-26-14)11-16-3-5-17(21)6-4-16)18-7-9-24(10-8-18)20-23-22-15(2)27-20/h3-6,14,18-19H,7-13H2,1-2H3/t14-,19-/m0/s1
InChIKeyMTLPUSZECLGJRM-LIRRHRJNSA-N
XLogP3.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine?
The IUPAC name of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine (CID 168679129) is (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine.
What is the SMILES notation for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine?
The canonical SMILES for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine is Cc1nnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine?
The InChIKey is MTLPUSZECLGJRM-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H27ClN4OS/c1-14-12-25(19(13-26-14)11-16-3-5-17(21)6-4-16)18-7-9-24(10-8-18)20-23-22-15(2)27-20/h3-6,14,18-19H,7-13H2,1-2H3/t14-,19-/m0/s1.
What are the key properties of (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine?
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine has a molecular weight of 406.98 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]morpholine is sourced from PubChem (CID 168679129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).