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

C18H24Cl3N3O2S — CID 120797425

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)O1
InChIInChI=1S/C18H22ClN3O2S.2ClH/c19-12-1-4-16-14(9-12)21-17(25-16)11-5-7-22(8-6-11)18(23)15-3-2-13(10-20)24-15;;/h1,4,9,11,13,15H,2-3,5-8,10,20H2;2*1H/t13-,15+;;/m1../s1
InChIKeyDCTZLBCFIVNXQK-QPGQKYJFSA-N
MW452.84 g/mol
LogP4.01
Rot. Bonds3

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

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 120797425) has the molecular formula C18H24Cl3N3O2S and a molecular weight of 452.84 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID120797425
Molecular FormulaC18H24Cl3N3O2S
Molecular Weight452.84 g/mol
Exact Mass451.07
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)O1
InChIInChI=1S/C18H22ClN3O2S.2ClH/c19-12-1-4-16-14(9-12)21-17(25-16)11-5-7-22(8-6-11)18(23)15-3-2-13(10-20)24-15;;/h1,4,9,11,13,15H,2-3,5-8,10,20H2;2*1H/t13-,15+;;/m1../s1
InChIKeyDCTZLBCFIVNXQK-QPGQKYJFSA-N
XLogP4.01
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120796954
1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 41419767
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41419742
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 55413465
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloroquinolin-6-yl)methanone
CID 55822610
3-[[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]imidazolidine-2,4-dione
CID 41419934
1-[4-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 120787190
1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 41420051
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[2-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 134009822

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (CID 120797425) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is DCTZLBCFIVNXQK-QPGQKYJFSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.2ClH/c19-12-1-4-16-14(9-12)21-17(25-16)11-5-7-22(8-6-11)18(23)15-3-2-13(10-20)24-15;;/h1,4,9,11,13,15H,2-3,5-8,10,20H2;2*1H/t13-,15+;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 452.84 g/mol, XLogP of 4.01, 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-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120797425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).