(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride

C16H20ClFN4O2S — CID 120790735

IUPAC(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.Cn1ccnc1Sc1ccc(F)cc1NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H19FN4O2S.ClH/c1-21-7-6-19-16(21)24-14-5-2-10(17)8-12(14)20-15(22)13-4-3-11(9-18)23-13;/h2,5-8,11,13H,3-4,9,18H2,1H3,(H,20,22);1H/t11-,13+;/m1./s1
InChIKeyDHUHIAZKFTZUAN-YLAFAASESA-N
MW386.88 g/mol
LogP2.58
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120790735) has the molecular formula C16H20ClFN4O2S and a molecular weight of 386.88 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120790735
Molecular FormulaC16H20ClFN4O2S
Molecular Weight386.88 g/mol
Exact Mass386.10
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.Cn1ccnc1Sc1ccc(F)cc1NC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H19FN4O2S.ClH/c1-21-7-6-19-16(21)24-14-5-2-10(17)8-12(14)20-15(22)13-4-3-11(9-18)23-13;/h2,5-8,11,13H,3-4,9,18H2,1H3,(H,20,22);1H/t11-,13+;/m1./s1
InChIKeyDHUHIAZKFTZUAN-YLAFAASESA-N
XLogP2.58
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopentane-1-carboxamide
CID 119759543
N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119759560
(2S,5R)-5-(aminomethyl)-N-[4-fluoro-2-(propan-2-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120799679
N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]-2-methylsulfanylacetamide
CID 56822450
N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]-5-methylpyrazine-2-carboxamide
CID 51102996
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
(2S)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]-2-methylsulfanylpropanamide
CID 95275387
(2S,5R)-5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)oxolane-2-carboxamide
CID 120786966
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
3-(2,5-difluorophenyl)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 102556994
(2S,5R)-5-(aminomethyl)-N-(1-methyl-2-oxo-3-pyridinyl)oxolane-2-carboxamide
CID 120793010
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]oxolane-2-carboxamide
CID 120790828

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride (CID 120790735) is (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride is Cl.Cn1ccnc1Sc1ccc(F)cc1NC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is DHUHIAZKFTZUAN-YLAFAASESA-N. The full InChI is InChI=1S/C16H19FN4O2S.ClH/c1-21-7-6-19-16(21)24-14-5-2-10(17)8-12(14)20-15(22)13-4-3-11(9-18)23-13;/h2,5-8,11,13H,3-4,9,18H2,1H3,(H,20,22);1H/t11-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[5-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 386.88 g/mol, XLogP of 2.58, 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-fluoro-2-(1-methylimidazol-2-yl)sulfanylphenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120790735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).