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

C18H20ClN3O3S — CID 120785081

IUPAC(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)O1
InChIInChI=1S/C18H19N3O3S.ClH/c19-9-11-5-7-14(23-11)17(22)20-10-12-6-8-15(24-12)18-21-13-3-1-2-4-16(13)25-18;/h1-4,6,8,11,14H,5,7,9-10,19H2,(H,20,22);1H/t11-,14+;/m1./s1
InChIKeyRRGMRDKWTYJFLL-GGMFNZDASA-N
MW393.90 g/mol
LogP3.10
Rot. Bonds5

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

(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120785081) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120785081
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)O1
InChIInChI=1S/C18H19N3O3S.ClH/c19-9-11-5-7-14(23-11)17(22)20-10-12-6-8-15(24-12)18-21-13-3-1-2-4-16(13)25-18;/h1-4,6,8,11,14H,5,7,9-10,19H2,(H,20,22);1H/t11-,14+;/m1./s1
InChIKeyRRGMRDKWTYJFLL-GGMFNZDASA-N
XLogP3.10
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[2-(1,3-benzothiazol-2-yl)phenyl]oxolane-2-carboxamide
CID 120784174
(2S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25417264
3-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119698056
(4S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97084511
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 24618821
(2S,5R)-5-(aminomethyl)-N-(naphthalen-1-ylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120786169
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892932
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride (CID 120785081) is (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is RRGMRDKWTYJFLL-GGMFNZDASA-N. The full InChI is InChI=1S/C18H19N3O3S.ClH/c19-9-11-5-7-14(23-11)17(22)20-10-12-6-8-15(24-12)18-21-13-3-1-2-4-16(13)25-18;/h1-4,6,8,11,14H,5,7,9-10,19H2,(H,20,22);1H/t11-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 393.90 g/mol, XLogP of 3.10, 5 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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120785081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).