(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide

C14H17N3O2S — CID 120784128

IUPAC(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2nc3ccccc3s2)O1
InChIInChI=1S/C14H17N3O2S/c15-7-9-5-6-11(19-9)14(18)16-8-13-17-10-3-1-2-4-12(10)20-13/h1-4,9,11H,5-8,15H2,(H,16,18)/t9-,11+/m1/s1
InChIKeyHHKNWKFYWXTTDN-KOLCDFICSA-N
MW291.38 g/mol
LogP1.42
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide (PubChem CID 120784128) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide
PubChem CID120784128
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2nc3ccccc3s2)O1
InChIInChI=1S/C14H17N3O2S/c15-7-9-5-6-11(19-9)14(18)16-8-13-17-10-3-1-2-4-12(10)20-13/h1-4,9,11H,5-8,15H2,(H,16,18)/t9-,11+/m1/s1
InChIKeyHHKNWKFYWXTTDN-KOLCDFICSA-N
XLogP1.42
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120785081
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide
CID 120784174
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110013892
(2S,5R)-5-(aminomethyl)-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]oxolane-2-carboxamide
CID 120799808
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78778260
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120796954
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
N-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide;hydrochloride
CID 119269748

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide (CID 120784128) is (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCc2nc3ccccc3s2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide?
The InChIKey is HHKNWKFYWXTTDN-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-7-9-5-6-11(19-9)14(18)16-8-13-17-10-3-1-2-4-12(10)20-13/h1-4,9,11H,5-8,15H2,(H,16,18)/t9-,11+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide is sourced from PubChem (CID 120784128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).