1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

C18H29N3O3S — CID 133127611

IUPAC1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1C[C@@H](CO)C[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C18H29N3O3S/c1-14-17(25-13-19-14)2-3-18(23)21-10-15(8-16(11-21)12-22)9-20-4-6-24-7-5-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m0/s1
InChIKeyGNZVJMUNWNTLKA-HOTGVXAUSA-N
MW367.52 g/mol
LogP1.17
Rot. Bonds6

About 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (PubChem CID 133127611) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
PubChem CID133127611
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
SMILESCc1ncsc1CCC(=O)N1C[C@@H](CO)C[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C18H29N3O3S/c1-14-17(25-13-19-14)2-3-18(23)21-10-15(8-16(11-21)12-22)9-20-4-6-24-7-5-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m0/s1
InChIKeyGNZVJMUNWNTLKA-HOTGVXAUSA-N
XLogP1.17
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70748884
1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 133136030
1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
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2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 156603708
1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70722503
1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
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1-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 72937526
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 72851379
[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 156606668
3-(4-methyl-1,3-thiazol-5-yl)-1-[(2S)-2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 25382249
[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 72837140
5-methyl-N-[[(3S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl]methyl]-1,2-oxazole-3-carboxamide
CID 42190921

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one (CID 133127611) is 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is Cc1ncsc1CCC(=O)N1C[C@@H](CO)C[C@@H](CN2CCOCC2)C1.
What is the InChIKey of 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
The InChIKey is GNZVJMUNWNTLKA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-14-17(25-13-19-14)2-3-18(23)21-10-15(8-16(11-21)12-22)9-20-4-6-24-7-5-20/h13,15-16,22H,2-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one?
1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one has a molecular weight of 367.52 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 133127611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).