(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride

C16H22BrClN2O2S — CID 120792249

IUPAC(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
SMILESCN(C(=O)[C@@H]1CC[C@H](CN)O1)C1CCSc2ccc(Br)cc21.Cl
InChIInChI=1S/C16H21BrN2O2S.ClH/c1-19(16(20)14-4-3-11(9-18)21-14)13-6-7-22-15-5-2-10(17)8-12(13)15;/h2,5,8,11,13-14H,3-4,6-7,9,18H2,1H3;1H/t11-,13?,14+;/m1./s1
InChIKeyUIFREBWIWGFOJF-WEVUIEQMSA-N
MW421.79 g/mol
LogP3.37
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride (PubChem CID 120792249) has the molecular formula C16H22BrClN2O2S and a molecular weight of 421.79 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
PubChem CID120792249
Molecular FormulaC16H22BrClN2O2S
Molecular Weight421.79 g/mol
Exact Mass420.03
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
SMILESCN(C(=O)[C@@H]1CC[C@H](CN)O1)C1CCSc2ccc(Br)cc21.Cl
InChIInChI=1S/C16H21BrN2O2S.ClH/c1-19(16(20)14-4-3-11(9-18)21-14)13-6-7-22-15-5-2-10(17)8-12(13)15;/h2,5,8,11,13-14H,3-4,6-7,9,18H2,1H3;1H/t11-,13?,14+;/m1./s1
InChIKeyUIFREBWIWGFOJF-WEVUIEQMSA-N
XLogP3.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride (CID 120792249) is (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride is CN(C(=O)[C@@H]1CC[C@H](CN)O1)C1CCSc2ccc(Br)cc21.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride?
The InChIKey is UIFREBWIWGFOJF-WEVUIEQMSA-N. The full InChI is InChI=1S/C16H21BrN2O2S.ClH/c1-19(16(20)14-4-3-11(9-18)21-14)13-6-7-22-15-5-2-10(17)8-12(13)15;/h2,5,8,11,13-14H,3-4,6-7,9,18H2,1H3;1H/t11-,13?,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride has a molecular weight of 421.79 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120792249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).