(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide

C14H17N3O2S — CID 120783044

IUPAC(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CC[C@H](CN)O3)sc2c1
InChIInChI=1S/C14H17N3O2S/c1-8-2-4-10-12(6-8)20-14(16-10)17-13(18)11-5-3-9(7-15)19-11/h2,4,6,9,11H,3,5,7,15H2,1H3,(H,16,17,18)/t9-,11+/m1/s1
InChIKeyDHQWUHKJZHWWAD-KOLCDFICSA-N
MW291.38 g/mol
LogP2.05
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide (PubChem CID 120783044) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
PubChem CID120783044
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
SMILESCc1ccc2nc(NC(=O)[C@@H]3CC[C@H](CN)O3)sc2c1
InChIInChI=1S/C14H17N3O2S/c1-8-2-4-10-12(6-8)20-14(16-10)17-13(18)11-5-3-9(7-15)19-11/h2,4,6,9,11H,3,5,7,15H2,1H3,(H,16,17,18)/t9-,11+/m1/s1
InChIKeyDHQWUHKJZHWWAD-KOLCDFICSA-N
XLogP2.05
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120783043
(2S,5R)-5-(aminomethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120782820
(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120784969
(2S,5R)-5-(aminomethyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120783691
(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797486
(2S,5R)-5-(aminomethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120784117
(2S,5R)-5-(aminomethyl)-N-thieno[3,2-d][1,3]thiazol-2-yloxolane-2-carboxamide;hydrochloride
CID 120794207
(2S,5R)-5-(aminomethyl)-N-[4-methyl-5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120788775
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 120788522
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
(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-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide (CID 120783044) is (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide is Cc1ccc2nc(NC(=O)[C@@H]3CC[C@H](CN)O3)sc2c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide?
The InChIKey is DHQWUHKJZHWWAD-KOLCDFICSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8-2-4-10-12(6-8)20-14(16-10)17-13(18)11-5-3-9(7-15)19-11/h2,4,6,9,11H,3,5,7,15H2,1H3,(H,16,17,18)/t9-,11+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 2.05, 3 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-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide is sourced from PubChem (CID 120783044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).