(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride

C14H15ClF3N3O3S — CID 120784969

IUPAC(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)O1
InChIInChI=1S/C14H14F3N3O3S.ClH/c15-14(16,17)23-7-1-3-9-11(5-7)24-13(19-9)20-12(21)10-4-2-8(6-18)22-10;/h1,3,5,8,10H,2,4,6,18H2,(H,19,20,21);1H/t8-,10+;/m1./s1
InChIKeySFOYSGOQKKTZJA-SCYNACPDSA-N
MW397.81 g/mol
LogP3.06
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120784969) has the molecular formula C14H15ClF3N3O3S and a molecular weight of 397.81 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120784969
Molecular FormulaC14H15ClF3N3O3S
Molecular Weight397.81 g/mol
Exact Mass397.05
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)O1
InChIInChI=1S/C14H14F3N3O3S.ClH/c15-14(16,17)23-7-1-3-9-11(5-7)24-13(19-9)20-12(21)10-4-2-8(6-18)22-10;/h1,3,5,8,10H,2,4,6,18H2,(H,19,20,21);1H/t8-,10+;/m1./s1
InChIKeySFOYSGOQKKTZJA-SCYNACPDSA-N
XLogP3.06
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120782820
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120783043
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120783044
(2S,5R)-5-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 120782892
3-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]propanamide;hydrochloride
CID 119275185
4-amino-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide;hydrochloride
CID 119275202
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
(2S,5R)-5-(aminomethyl)-N-thieno[3,2-d][1,3]thiazol-2-yloxolane-2-carboxamide;hydrochloride
CID 120794207
(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide
CID 120786152
N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide
CID 122625097
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide
CID 120784174

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride (CID 120784969) is (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is SFOYSGOQKKTZJA-SCYNACPDSA-N. The full InChI is InChI=1S/C14H14F3N3O3S.ClH/c15-14(16,17)23-7-1-3-9-11(5-7)24-13(19-9)20-12(21)10-4-2-8(6-18)22-10;/h1,3,5,8,10H,2,4,6,18H2,(H,19,20,21);1H/t8-,10+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 397.81 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120784969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).