(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

C17H30N4O2S — CID 97128489

IUPAC(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
SMILESCCCc1nnc(N2CC[C@@](O)(CN3CCOCC3)C(C)(C)C2)s1
InChIInChI=1S/C17H30N4O2S/c1-4-5-14-18-19-15(24-14)21-7-6-17(22,16(2,3)12-21)13-20-8-10-23-11-9-20/h22H,4-13H2,1-3H3/t17-/m1/s1
InChIKeyVSHIMRJXXDJPJC-QGZVFWFLSA-N
MW354.52 g/mol
LogP1.79
Rot. Bonds5

About (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol (PubChem CID 97128489) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol.

Molecular Properties

Compound Name(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
PubChem CID97128489
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
SMILESCCCc1nnc(N2CC[C@@](O)(CN3CCOCC3)C(C)(C)C2)s1
InChIInChI=1S/C17H30N4O2S/c1-4-5-14-18-19-15(24-14)21-7-6-17(22,16(2,3)12-21)13-20-8-10-23-11-9-20/h22H,4-13H2,1-3H3/t17-/m1/s1
InChIKeyVSHIMRJXXDJPJC-QGZVFWFLSA-N
XLogP1.79
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-ol
CID 97146942
2-(5-azaspiro[2.5]octan-5-yl)-5-propyl-1,3,4-thiadiazole
CID 133480844
9-(5-propyl-1,3,4-thiadiazol-2-yl)-6-oxa-9-azaspiro[4.5]decane
CID 71847475
(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol
CID 97110053
3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(1,3-thiazol-4-ylmethyl)piperidin-4-ol
CID 72845510
(4R)-3,3-dimethyl-1-[(5-methylfuran-2-yl)methyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
CID 97125091
(3aR,6aR)-2-(oxan-4-yl)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72868085
2-(4-but-3-ynylpiperazin-1-yl)-5-propyl-1,3,4-thiadiazole
CID 133453685
1-[(4R)-4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 97139460
3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 72840804
(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 97132110
2-(3-methoxypropyl)-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70765643

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
The IUPAC name of (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol (CID 97128489) is (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol.
What is the SMILES notation for (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
The canonical SMILES for (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol is CCCc1nnc(N2CC[C@@](O)(CN3CCOCC3)C(C)(C)C2)s1.
What is the InChIKey of (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
The InChIKey is VSHIMRJXXDJPJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-4-5-14-18-19-15(24-14)21-7-6-17(22,16(2,3)12-21)13-20-8-10-23-11-9-20/h22H,4-13H2,1-3H3/t17-/m1/s1.
What are the key properties of (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol?
(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol has a molecular weight of 354.52 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol is sourced from PubChem (CID 97128489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).