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

C17H22N4O2S — CID 120797486

IUPAC(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)O1
InChIInChI=1S/C17H22N4O2S/c18-10-12-4-6-14(23-12)16(22)19-11-3-5-13-15(9-11)24-17(20-13)21-7-1-2-8-21/h3,5,9,12,14H,1-2,4,6-8,10,18H2,(H,19,22)/t12-,14+/m1/s1
InChIKeyVLQGNURDAWBMIK-OCCSQVGLSA-N
MW346.46 g/mol
LogP2.34
Rot. Bonds4

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

(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide (PubChem CID 120797486) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
PubChem CID120797486
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)O1
InChIInChI=1S/C17H22N4O2S/c18-10-12-4-6-14(23-12)16(22)19-11-3-5-13-15(9-11)24-17(20-13)21-7-1-2-8-21/h3,5,9,12,14H,1-2,4,6-8,10,18H2,(H,19,22)/t12-,14+/m1/s1
InChIKeyVLQGNURDAWBMIK-OCCSQVGLSA-N
XLogP2.34
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797130
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)morpholine-2-carboxamide
CID 119839215
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120783044
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120783043
3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119839175
N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)piperidine-3-carboxamide;dihydrochloride
CID 119839152
1,1-dioxo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)thiolane-3-carboxamide
CID 42932681
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719254
2-amino-2-(oxan-4-yl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 120797488
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide (CID 120797486) is (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
The InChIKey is VLQGNURDAWBMIK-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H22N4O2S/c18-10-12-4-6-14(23-12)16(22)19-11-3-5-13-15(9-11)24-17(20-13)21-7-1-2-8-21/h3,5,9,12,14H,1-2,4,6-8,10,18H2,(H,19,22)/t12-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.34, 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-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide is sourced from PubChem (CID 120797486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).