[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

C18H23N3O2S — CID 120796954

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCC(c3nc4ccccc4s3)CC2)O1
InChIInChI=1S/C18H23N3O2S/c19-11-13-5-6-15(23-13)18(22)21-9-7-12(8-10-21)17-20-14-3-1-2-4-16(14)24-17/h1-4,12-13,15H,5-11,19H2/t13-,15+/m1/s1
InChIKeyVCGOXTQJKUGTCW-HIFRSBDPSA-N
MW345.47 g/mol
LogP2.51
Rot. Bonds3

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 120796954) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
PubChem CID120796954
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
SMILESNC[C@H]1CC[C@@H](C(=O)N2CCC(c3nc4ccccc4s3)CC2)O1
InChIInChI=1S/C18H23N3O2S/c19-11-13-5-6-15(23-13)18(22)21-9-7-12(8-10-21)17-20-14-3-1-2-4-16(14)24-17/h1-4,12-13,15H,5-11,19H2/t13-,15+/m1/s1
InChIKeyVCGOXTQJKUGTCW-HIFRSBDPSA-N
XLogP2.51
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 120797425
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
CID 18090174
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
(2-aminocyclopentyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119830366
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26013824
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 55413465
(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide
CID 120784128
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125118111

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone (CID 120796954) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is NC[C@H]1CC[C@@H](C(=O)N2CCC(c3nc4ccccc4s3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is VCGOXTQJKUGTCW-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23N3O2S/c19-11-13-5-6-15(23-13)18(22)21-9-7-12(8-10-21)17-20-14-3-1-2-4-16(14)24-17/h1-4,12-13,15H,5-11,19H2/t13-,15+/m1/s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 345.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120796954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).