(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide

C19H19N3O2S — CID 120784174

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccccc2-c2nc3ccccc3s2)O1
InChIInChI=1S/C19H19N3O2S/c20-11-12-9-10-16(24-12)18(23)21-14-6-2-1-5-13(14)19-22-15-7-3-4-8-17(15)25-19/h1-8,12,16H,9-11,20H2,(H,21,23)/t12-,16+/m1/s1
InChIKeyVIYOMUFSNSXPIS-WBMJQRKESA-N
MW353.45 g/mol
LogP3.41
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide (PubChem CID 120784174) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide
PubChem CID120784174
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccccc2-c2nc3ccccc3s2)O1
InChIInChI=1S/C19H19N3O2S/c20-11-12-9-10-16(24-12)18(23)21-14-6-2-1-5-13(14)19-22-15-7-3-4-8-17(15)25-19/h1-8,12,16H,9-11,20H2,(H,21,23)/t12-,16+/m1/s1
InChIKeyVIYOMUFSNSXPIS-WBMJQRKESA-N
XLogP3.41
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(1,3-benzothiazol-2-ylmethyl)oxolane-2-carboxamide
CID 120784128
(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120785081
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
CID 120801756
(2S,5R)-5-(aminomethyl)-N-(2-thiophen-2-ylphenyl)oxolane-2-carboxamide
CID 120782509
N-[2-(1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119270096
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120783044
(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]oxolane-2-carboxamide
CID 120785310
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 120787008
(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786305
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120796954

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide (CID 120784174) is (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccccc2-c2nc3ccccc3s2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide?
The InChIKey is VIYOMUFSNSXPIS-WBMJQRKESA-N. The full InChI is InChI=1S/C19H19N3O2S/c20-11-12-9-10-16(24-12)18(23)21-14-6-2-1-5-13(14)19-22-15-7-3-4-8-17(15)25-19/h1-8,12,16H,9-11,20H2,(H,21,23)/t12-,16+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.41, 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-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 120784174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).